ARTICLE
|
doi:10.20944/preprints202209.0236.v1
Subject:
Biology And Life Sciences,
Insect Science
Keywords:
Insect Biotechnology; molecular entomology; pest management; Sterile Insect Technique; sperm storage; transgenesis; Tribolium castaneum
Online: 16 September 2022 (03:02:52 CEST)
ARTICLE
|
doi:10.20944/preprints202111.0108.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Plasmodium; malaria; type III beta phosphatidylinositol 4-kinase; virtual screening; homology modeling; molecular dynamics
Online: 5 November 2021 (08:44:31 CET)
REVIEW
|
doi:10.20944/preprints202109.0123.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Genistein; Estrogen receptor; BRCA-1; Cell cycle; Tumor suppressor gene; Molecular pharmacology; Synergistic activity.
Online: 7 September 2021 (11:59:15 CEST)
BRIEF REPORT
|
doi:10.20944/preprints202102.0110.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
ZIKV; Guillain-Barré Syndrome; Molecular Mimicry; Calcium Channel Voltage Dependent; Heat Shock Protein; Vaccine
Online: 3 February 2021 (10:18:18 CET)
REVIEW
|
doi:10.20944/preprints201908.0271.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
GPCRs; membrane protein; molecular dynamics; protein structure; drug design; biased-signaling pathway; allosteric sites
Online: 26 August 2019 (15:34:57 CEST)
COMMUNICATION
|
doi:10.20944/preprints202002.0418.v2
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
virtual screening; molecular docking; drug repurposing; drug repositioning; anti-viral drugs; Coronavirus; COVID-19; 2019-nCoV; SARS-CoV-2
Online: 9 March 2020 (02:29:04 CET)
ARTICLE
|
doi:10.20944/preprints201706.0006.v1
Subject:
Physical Sciences,
Optics And Photonics
Keywords:
fluorescence recovery after photobleaching; fluorescence correlation spectroscopy; single-particle tracking; supported lipid bilayers; membrane curvature engineering; diffusion; molecular shape
Online: 1 June 2017 (08:03:33 CEST)
ARTICLE
|
doi:10.20944/preprints202305.2271.v1
Subject:
Chemistry And Materials Science,
Chemical Engineering
Keywords:
macroporous cryogel; catalase; entrapment; oxidation of ethanol; hydrogen peroxide; molecular oxygen, air; flow-through reactor; batch type reactor
Online: 31 May 2023 (14:47:38 CEST)
Subject:
Biology And Life Sciences,
Aging
Keywords:
human biology; animal biology; psychology; "fight-or-flight" effect; relativity; molecular clock; circadian rhythm; aging; time; space; philosophy; religion
Online: 15 July 2024 (10:23:37 CEST)
REVIEW
|
doi:10.20944/preprints202301.0053.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
gastrin releasing peptide receptor; GRPR; bombesin receptor subtype 2; BB2; bombesin; targeted therapy; molecular imaging; theranostics; nanotechnology; nanoparticle; nanomedicine
Online: 4 January 2023 (03:19:26 CET)
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
life; gene; species; molecular biology; evolution; natural selection; pregnancy; origins; common ancestry; maturation; relativity; time; religion; eastern orthodox christianity; philosophy; free will; material; immaterial
Online: 2 July 2024 (13:32:24 CEST)
ARTICLE
|
doi:10.20944/preprints202202.0349.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Hypoxia-inducible factor; cancer; hypoxia; drug discovery; medicinal chemistry; virtual screening; molecular dynamics simulation; MM-PBSA; Drug discovery
Online: 28 February 2022 (08:40:24 CET)
ARTICLE
|
doi:10.20944/preprints201906.0134.v1
Subject:
Physical Sciences,
Fluids And Plasmas Physics
Keywords:
atomic and molecular spectroscopy; time-resolved spectroscopy; laser plasma; laser-induced optical breakdown; stellar astrophysics spectra; white dwarf stars; hydrogen
Online: 14 June 2019 (15:01:44 CEST)
ARTICLE
|
doi:10.20944/preprints202311.0594.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Self-reinforced composite (SRC); Ultra-high Molecular Weight Polyethylene (UHMWPE); in situ heating; nanostructure; SAXS-WAXS; Shape Memory Effect (SME)
Online: 9 November 2023 (07:44:07 CET)
ARTICLE
|
doi:10.20944/preprints202306.0385.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
acetaminophen; 1,4-disubstituted 1,2,3-triazoles; molecular hybrids; azide-alkyne cycloaddition; Huisgen reaction; Cu(PPh3)3Br catalyst; click chemistry
Online: 6 June 2023 (05:36:48 CEST)
ARTICLE
|
doi:10.20944/preprints202004.0390.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
SARS-CoV-2; COVID-19; SARS-CoV; ACE2; spike protein; phosphorylation; O-β-GlcNAcylation; molecular docking; chloroquine; 2-hydroxybenzohydrazine
Online: 22 April 2020 (06:01:00 CEST)
ARTICLE
|
doi:10.20944/preprints201912.0374.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
alpha-fetoprotein; estrogens; selective estrogen receptor modulators; homology-based modeling; molecular docking; protein-ligand interaction; amino acid substitutions
Online: 29 December 2019 (08:08:23 CET)
REVIEW
|
doi:10.20944/preprints202209.0238.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Free-living amoebas; FLA; genotypes; molecular epidemiology; Genomic epidemiology; Balamuthia mandrillaris; Naegleria fowleri; Acanthamoeba spp.; Vermamoeba vermiformis; Sappinia pedata
Online: 16 September 2022 (07:09:01 CEST)
REVIEW
|
doi:10.20944/preprints201810.0204.v2
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
DNA origami; aptamer; DNA nanotechnology; protein nano array; biosensor; logic gate; enzyme cascade; drug delivery system; targeted therapy; molecular robotics
Online: 22 October 2018 (10:57:21 CEST)
ARTICLE
|
doi:10.20944/preprints202207.0380.v1
Subject:
Medicine And Pharmacology,
Pathology And Pathobiology
Keywords:
SARS-CoV-2; COVID-19; autoantibodies; autoimmune endocrinopathies; long-COVID syndrome; molecular mimicry; thyroid gland; adrenals; pituitary; Langerhans’ islets
Online: 26 July 2022 (03:42:01 CEST)
ARTICLE
|
doi:10.20944/preprints201811.0057.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
precision measurements; fundamental constants; variation of constants; proton-to-electron mass ratio; molecular ions; forbidden transition; two-photon transition; vibrational overtone
Online: 2 November 2018 (12:58:06 CET)
ARTICLE
|
doi:10.20944/preprints202312.1146.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
glial brain tumor; astrocytoma; fluorescence guided surgery; infrared dye; tumor imaging in vivo; DNA-aptamers; aptamer spatial structure; molecular modeling
Online: 15 December 2023 (06:01:00 CET)
ARTICLE
|
doi:10.20944/preprints202104.0732.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
Epidermal Growth Factor Receptor (EGFR); mutations, EGFR tyrosine kinase inhibitor; molecular epidemiology; Non-small-cell lung cancer
Online: 28 April 2021 (07:55:22 CEST)
ARTICLE
|
doi:10.20944/preprints202209.0167.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
molecular spectroscopy; diatomic molecules; optical emission spectroscopy; laser induced optical breakdown; hydroxyl; nitrogen second positive; cynaide; atomic spectroscopy; plasma physics; astrophysics
Online: 13 September 2022 (09:59:03 CEST)
ARTICLE
|
doi:10.20944/preprints202403.1600.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Castanea sativa; waste repurposing; polyphenols; UPLC-MS-MS; inflammation; RAW 264.7; molecular modeling; docking simulations
Online: 26 March 2024 (12:53:41 CET)
ARTICLE
|
doi:10.20944/preprints202312.0233.v1
Subject:
Engineering,
Chemical Engineering
Keywords:
H2S adsorption; 13X molecular sieve; adsorption capacity; ion exchange; silver modification
Online: 5 December 2023 (15:10:02 CET)
ARTICLE
|
doi:10.20944/preprints202305.1658.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
Virtual screening; Bioactivity prediction; Equivariant graph neural network; Multiple instance learning; Molecular conformation; Benchmark dataset
Online: 23 May 2023 (13:05:48 CEST)
ARTICLE
|
doi:10.20944/preprints202304.1069.v1
Subject:
Biology And Life Sciences,
Neuroscience And Neurology
Keywords:
dopamine receptor; subtype selectivity; GPCR; in silico; molecular docking; secondary binding pocket; in vitro; HTRF
Online: 27 April 2023 (10:10:51 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0062.v1
Subject:
Computer Science And Mathematics,
Computer Vision And Graphics
Keywords:
graph neural network; motif-based representation; molecular property prediction; graph matching; interpretability; GPU-enabled accelerating.
Online: 5 December 2022 (06:57:41 CET)
ARTICLE
|
doi:10.20944/preprints202207.0033.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
multiple myeloma; early mortality; blood plasma; circulating miRNA; hematological malignancies; molecular biomarker; multiparametric model; prognosissurvival
Online: 4 July 2022 (05:59:59 CEST)
ARTICLE
|
doi:10.20944/preprints202112.0289.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
molecular recognition; infrared spectroscopy; Raman spectroscopy; supersonic expansion; chirality induction; hydrogen bond topology; cooperativity; chlorination
Online: 17 December 2021 (14:25:55 CET)
ARTICLE
|
doi:10.20944/preprints202106.0568.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
intramolecular ionic Diels-Alder reactions; Molecular Electron Density Theory; dieniminiums; superelectrophiles; global electron density transfer
Online: 23 June 2021 (11:10:59 CEST)
ARTICLE
Subject:
Chemistry And Materials Science,
Polymers And Plastics
Keywords:
molecular dynamics simulations; gold; nanoparticles; core-shell; grafted; structural and dynamical properties of polymers; polyethylene
Online: 7 December 2020 (09:27:17 CET)
ARTICLE
|
doi:10.20944/preprints202009.0046.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
Biofilms; virtual screening; molecular dynamics; natural products; binding energy; trans-Aconitic acid; hit-to-lead
Online: 3 September 2020 (03:53:16 CEST)
REVIEW
|
doi:10.20944/preprints202004.0181.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
renal cell carcinoma; angiogenesis; immune-checkpoint inhibitor; tumor microenvironment; molecular subtypes; prognostic-biomarkers; predictive factors
Online: 12 April 2020 (04:48:44 CEST)
ARTICLE
|
doi:10.20944/preprints201811.0574.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
activity cliff; activity landscape plotter; epigenetics; docking; drug discovery; D-tools; molecular dynamics; Epi-polypharmacology; SmART; structure-activity relationships
Online: 26 November 2018 (07:14:05 CET)
ARTICLE
|
doi:10.20944/preprints202312.0035.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Adolescents and young adults (AYA) cancer; molecular profiling; precision oncology; genomics; whole genome sequencing; next-generation sequencing; sarcoma; diagnostic biomarkers
Online: 1 December 2023 (08:09:28 CET)
REVIEW
|
doi:10.20944/preprints202208.0065.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
EPR spectroscopy; double electron electron resonance; FRET; ensemble model; intrinsic disorder; structural biology; site-directed spin labelling; molecular force fields
Online: 2 August 2022 (11:21:32 CEST)
ARTICLE
|
doi:10.20944/preprints202311.1542.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
IL-1R; Interleukin– 1 receptor; Il-1 receptor; Glycyrrhiza glabra; Licorice; Flavonoid; Inflammation; Periodontitis; Molecular docking; In silico
Online: 24 November 2023 (02:39:37 CET)
ARTICLE
|
doi:10.20944/preprints202407.0786.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
Monte Carlo; Athermal Mixture; Crystallization; Entropy-driven Phase Transition; Colloids; Polymer; Face Centered Cubic; Hexagonal Close Packed, Molecular Simulation; Dense Packing; Hard Sphere
Online: 10 July 2024 (04:15:20 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0722.v1
Subject:
Computer Science And Mathematics,
Analysis
Keywords:
Herz-type Besov-Morrey spaces; Herz-type Triebel-Lizorkin-Morrey spaces; ball mean of differences; atomic and molecular decomposition; wavelet decomposition
Online: 21 April 2023 (10:43:57 CEST)
COMMUNICATION
|
doi:10.20944/preprints202101.0065.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
COVID-19; Angiotensin Converting Enzyme 2 (ACE2); Adverse outcome pathway(AOP); Molecular initiation Event (MIE); Key event (KE); Adverse Outcome (AO)
Online: 4 January 2021 (16:37:08 CET)
ARTICLE
|
doi:10.20944/preprints201812.0173.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile; X-ray diffraction; DFT; molecular orbital calculations; fluorescence; docking; nNOS; fluorescent ligand
Online: 14 December 2018 (11:41:20 CET)
ARTICLE
|
doi:10.20944/preprints202105.0293.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
mineralization; polyelectrolyte brushes; poly(amino acids); poly-(α,L-glutamic acid); poly-(α,L-aspartic acid); cellulose; molecular dynamics simulation.
Online: 13 May 2021 (13:09:40 CEST)
REVIEW
|
doi:10.20944/preprints202405.1236.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
Plant Virus; History; transmission; genome; Detection; biological era; biophysical era; molecular genetics era; viral diagnostics era
Online: 20 May 2024 (12:40:05 CEST)
COMMUNICATION
|
doi:10.20944/preprints202305.0704.v2
Subject:
Chemistry And Materials Science,
Other
Keywords:
protein-protein interaction inhibitor; rule of five; rule of four; QEPPI; molecular generation; virtual chemical library
Online: 30 June 2023 (08:50:24 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1963.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Glioblastoma Multiform (GBM); Cancer Stem Cella (CSC); Molecular Dynamics Simulation; In-silico; Phytochemical Screening; FOXM1; ADMET
Online: 28 June 2023 (08:23:27 CEST)
REVIEW
|
doi:10.20944/preprints202306.0803.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
QSAR/QSPR; cheminformatics; small-molecules; AI/ML; molecular descriptors; biological activity; SAR; predictive modeling; computational validation
Online: 12 June 2023 (08:56:18 CEST)
REVIEW
|
doi:10.20944/preprints202305.1589.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
argon; hydrogen peroxide; hydrogen sulfide; hydroxyl radicals; molecular hydrogen; nitric oxide; peroxynitrite; protein cavities; superoxide; xenon
Online: 23 May 2023 (07:12:09 CEST)
ARTICLE
|
doi:10.20944/preprints202205.0366.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Electron-phonon coupling; Nanoparticle; Ultrathin layer; Nonthermal melting; Tight-binding molecular dynamics; Boltzmann collision integrals; XTANT
Online: 26 May 2022 (10:44:54 CEST)
ARTICLE
|
doi:10.20944/preprints202110.0198.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
BRCA1; cancer stem cell; cell cycle; epithelial-mesenchymal transition; DNA damage response; gastric cancer; molecular network
Online: 13 October 2021 (11:06:51 CEST)
REVIEW
|
doi:10.20944/preprints202106.0609.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
Chronic myeloid leukaemia; chronic phase; Tyrosine kinase inhibitor; Treatment free remission; deep molecular response; BCR-ABL.
Online: 25 June 2021 (08:13:40 CEST)
ARTICLE
|
doi:10.20944/preprints202105.0784.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Quinoline; Isoquinoline; G-Quadruplex ligands; k-RAS; c-MYC; telomere; SAR; pyri-dine-dicarboxamide; molecular dynamics
Online: 31 May 2021 (14:03:28 CEST)
ARTICLE
|
doi:10.20944/preprints202105.0672.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
ionic Diels-Alder reactions; Molecular Electron Density Theory; iminium cations; superelectrophiles; global electron density transfer, asynchronicity.
Online: 27 May 2021 (13:56:43 CEST)
REVIEW
|
doi:10.20944/preprints202101.0337.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Diffuse intrinsic pontine glioma; molecular biology; patient derived xenografts; genetically engineered mouse model; humanized mouse model
Online: 18 January 2021 (12:50:14 CET)
ARTICLE
|
doi:10.20944/preprints202011.0047.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Photodynamic Therapy; Charge Transfer; Electronically Excited States; Anthraquinone; DNA; Molecular Dynamics; TD-DFT; Transition-Density Analysis
Online: 2 November 2020 (14:15:09 CET)
REVIEW
|
doi:10.20944/preprints202008.0642.v1
Subject:
Biology And Life Sciences,
Plant Sciences
Keywords:
gene ontology; molecular function; cellular localization; biological function; circadian clock; flowering time; flower development; floral scent
Online: 28 August 2020 (11:42:40 CEST)
REVIEW
|
doi:10.20944/preprints202308.1673.v1
Subject:
Biology And Life Sciences,
Parasitology
Keywords:
Non-ulcerated cutaneous leishmaniasis; visceral leishmaniasis; biological, epidemiological, clinical-immunological, and molecular taxonomic analysis; Leishmania (Leishmania) poncei; Honduras; Central America
Online: 24 August 2023 (03:43:47 CEST)
ARTICLE
|
doi:10.20944/preprints202407.0097.v1
Subject:
Medicine And Pharmacology,
Pathology And Pathobiology
Keywords:
advanced glycation end products (AGEs); metabolic dysfunction; protein relation structure-function; spectroscopic analysis; conformational changes; catalytic aging; molecular wear; enzymatic rescue
Online: 2 July 2024 (02:28:47 CEST)
ARTICLE
|
doi:10.20944/preprints201703.0232.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
Filamentous phage; M13; gp1; Zonula occludens toxin (Zot); phage assembly; assembly 27 complex; ATPase; membrane protein; molecular hinge; secretion; Walker motifs
Online: 31 March 2017 (11:13:40 CEST)
ARTICLE
|
doi:10.20944/preprints201811.0334.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
human African trypanosomiasis; pteridine reductase 1; PTR1; DHFR; antifolates; anti-trypanosomal agents; molecular dynamics; dynamic residue network analysis; binding free energy; isobologram assay
Online: 14 November 2018 (10:39:01 CET)
ARTICLE
|
doi:10.20944/preprints202306.0990.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Copper(II); thiodiacetate chelate; synthetic adenine nucleoside; molecular and crystal structure; chelate-nucleoside recognition; water-mediated interligand interactions, physical properties; DFT calculations.
Online: 14 June 2023 (05:32:53 CEST)
ARTICLE
|
doi:10.20944/preprints202102.0397.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
pyrazolopyrimidinone; hydrazide-hydrazone; antitumor lead compound; cytotoxic activity; antiproliferative activity; molecular docking; epidermal growth factor receptor; G-quadruplex DNA; KRAS; circular dichroism
Online: 17 February 2021 (14:05:44 CET)
ARTICLE
|
doi:10.20944/preprints202311.0480.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Alzheimer's disease (AD); 4-amino-2,3-polymethylenequinolines; butylated hydroxytoluene (BHT); acetylcholinesterase (AChE); butyrylcholinesterase (BChE); antioxidants; ADMET; β-amyloid; molecular docking; quantum-chemical calculations
Online: 7 November 2023 (15:47:06 CET)
REVIEW
|
doi:10.20944/preprints202403.0061.v1
Subject:
Medicine And Pharmacology,
Clinical Medicine
Keywords:
Atrial Fibrillation; Heart Failure with Preserved Ejection Fraction (HFpEF); Cardiac Amyloidosis; Molecular Imaging; Catheter Ablation; SGLT2 Inhibitors
Online: 1 March 2024 (14:46:58 CET)
ARTICLE
|
doi:10.20944/preprints202402.1010.v1
Subject:
Chemistry And Materials Science,
Metals, Alloys And Metallurgy
Keywords:
Multicomponent alloys; High-entropy alloys; Amorphous alloys; Valence electron concentration; Circular metals; Ab initio molecular dynamics simulations
Online: 19 February 2024 (07:48:57 CET)
ARTICLE
|
doi:10.20944/preprints202308.1329.v1
Subject:
Chemistry And Materials Science,
Ceramics And Composites
Keywords:
molecular dynamics simulation; ytterbium pyrochlore oxides; nuclear waste substrate; displacement cascades; lattice constants; high entropy alloys; LAMMPS
Online: 18 August 2023 (07:22:26 CEST)
DATASET
|
doi:10.20944/preprints202304.1187.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
Causal molecular out-flow; radiation field tension; vacuum elemental condensation; visible and invisible universes; wave-particle duality
Online: 28 April 2023 (14:04:43 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0522.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
ORF7b; SARS-CoV-2; COVID-19; 3D-structure; molecular dynamics; dipole vector; Electrostatic properties of alpha-helix.
Online: 18 April 2023 (11:14:01 CEST)
BRIEF REPORT
|
doi:10.20944/preprints202211.0239.v2
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
molecular spectroscopy; diatomic molecules; cavity ring-down spectroscopy; absorption spectroscopy; methylidyne; line strength data; plasma physics; astrophysics
Online: 19 December 2022 (02:45:09 CET)
REVIEW
|
doi:10.20944/preprints202209.0201.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
ligand-based pharmacophores; structure-based pharmacophores; virtual screening; drug design; machine learning; molecular dynamics; de novo design
Online: 14 September 2022 (09:10:58 CEST)
ARTICLE
Subject:
Engineering,
Bioengineering
Keywords:
AI; deep-learning; neural-networks; graph neural-networks; cheminformatics; molecular property; machine-learning; computational chemistry; lipophilicity; solubility
Online: 1 October 2021 (14:29:01 CEST)
ARTICLE
|
doi:10.20944/preprints202104.0475.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
drug repurposing; virtual screening; multiscale; multitargeting; polypharmacology; computational biology; drug repositioning; structural bioinformatics; molecular docking; proteomic signature
Online: 19 April 2021 (12:22:05 CEST)
ARTICLE
|
doi:10.20944/preprints202009.0643.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
dispersion; ketone-alcohol complexes; density functional theory; hydrogen bonds; molecular recognition; vibrational spectroscopy; gas phase; benchmark; pinacolone
Online: 26 September 2020 (14:57:33 CEST)
REVIEW
|
doi:10.20944/preprints202009.0526.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
COVID-19 testing; molecular diagnostics; immunological testing; RT-qPCR; ELISA; pool PCR; lateral flow assay; rapid assay
Online: 23 September 2020 (03:33:12 CEST)
ARTICLE
|
doi:10.20944/preprints201907.0156.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
molecular spectroscopy; diatomic spectroscopy; Abel transform; plasma spectroscopy; laser-induced breakdown spectroscopy; laser-induced plasma; plasma dynamics
Online: 11 July 2019 (09:30:23 CEST)
REVIEW
|
doi:10.20944/preprints201906.0118.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
beef tallow biodiesel; fatty acid esters; atomic charge; molecular dipole moment; HOMO-LUMO energy gap; electrostatic potential
Online: 13 June 2019 (09:37:39 CEST)
ARTICLE
|
doi:10.20944/preprints201811.0183.v2
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
sequencing technologies; NGS; genome research; genome assembly; variant calling; RNA-Seq; transcriptome assembly; bioinformatics; molecular biology; education
Online: 13 November 2018 (10:22:06 CET)
REVIEW
|
doi:10.20944/preprints202310.1723.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
molecular tweezers; cation-pi interactions; intrinsic disorder, protein-protein interactions; hydrophobic interaction chromatography, monoclonal antibody production; protein aggregation; protein refolding; arginine methyltransferases; post-translational modification
Online: 27 October 2023 (05:51:26 CEST)
ARTICLE
|
doi:10.20944/preprints202207.0058.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
human interferon gamma; human interferon gamma receptor; receptor binding; heparan sulfate; co-receptor; molecular dynamics simulations; sodium chlorate; kynurenine antiproliferative assays; hIFNγ signalling
Online: 5 July 2022 (04:43:05 CEST)
REVIEW
|
doi:10.20944/preprints202311.0716.v1
Subject:
Medicine And Pharmacology,
Obstetrics And Gynaecology
Keywords:
borderline ovarian tumors; molecular features; mutations; genetic mutations; BRAF; KRAS; NRAS; ARID1A; CADM1; PIK3CA; CHEK2; CLAUDIN-1; ERBB2; loss of heterozygosity; PTEN; microsatellite instability
Online: 13 November 2023 (08:32:29 CET)
ARTICLE
|
doi:10.20944/preprints202401.0219.v1
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
CRE; ESBL; extended spectrum beta lactamase; non-carbapenemase-producing; ertapenem-resistant; meropenem-susceptible; porin loss; outer-membrane protein; mobile genetic elements; molecular epidemiology
Online: 3 January 2024 (09:43:24 CET)
ARTICLE
|
doi:10.20944/preprints201905.0364.v1
Subject:
Physical Sciences,
Astronomy And Astrophysics
Keywords:
atomic and molecular spectroscopy; time-resolved spectroscopy; laser plasma; laser-induced optical breakdown; stellar astrophysics spectra; white dwarf stars; hydrogen; carbon Swan spectra
Online: 30 May 2019 (08:53:35 CEST)
REVIEW
|
doi:10.20944/preprints202012.0081.v3
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
dividing and conquering; caching; coarse graining; enhanced sampling; generalized solvation free energy; molecular simulation; local free energy landscape
Online: 4 March 2021 (09:54:42 CET)
ARTICLE
|
doi:10.20944/preprints201911.0103.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
cross sections; molecular beam scattering; charge trasfer; coupled cluster; excited states; ionization potential; electron affinity; interaction potential; stereoselectivity
Online: 10 November 2019 (09:53:18 CET)
ARTICLE
|
doi:10.20944/preprints202007.0011.v1
Subject:
Physical Sciences,
Quantum Science And Technology
Keywords:
quantum mechanics; algebraic geometry; algebraic number theory; commutative algebra; Gr¨onber basis; primary ideal decomposition, eigenvalue problem in quantum mechanics; molecular orbital theory; quantum chemistry; quantum chemistry in algebraic variety; symbolic computation; algebraic molecular orbital theory; Galois theory; class field theory
Online: 3 July 2020 (04:54:16 CEST)
ARTICLE
|
doi:10.20944/preprints202209.0170.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
n/a; Hard Sphere; Crystallization; Entropy-driven phenomena; packing, polymer, molecular simulation, phase transition, face centered-cubic, hexagonal close packed; random walk; colloids; crystal perfection
Online: 13 September 2022 (10:16:17 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0530.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
generalized relativistic pseudopotentials; molecular integrals; Gaussian basis functions; relativistic coupled cluster theory; excited states; heavy-element compounds; high-precision electronic structure modeling; thorium oxide; uranium dioxide.
Online: 28 December 2022 (07:57:51 CET)
ARTICLE
|
doi:10.20944/preprints202401.1548.v1
Subject:
Chemistry And Materials Science,
Chemical Engineering
Keywords:
deformation polarizability; ionization energy; London dispersive free energy; polar energy of adsorption; Lewis’ s acid-base components of surface energy; molecular separation distance
Online: 22 January 2024 (09:30:50 CET)
ARTICLE
|
doi:10.20944/preprints202312.0487.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
heterocyclization; Michael addition; dithiomalondiamides; dithiolo[3,4-b]pyridines; DFT calculations; reaction mechanism studies; herbicide safeners; molecular docking; ADMET properties.
Online: 7 December 2023 (07:07:11 CET)
REVIEW
|
doi:10.20944/preprints202310.1375.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
gentiopicroside; Gentianaceae; in vitro and in vivo pharmacological activity; molecular mechanism of bioactivity; health benefits; semisynthetic derivatives of gentiopicroside
Online: 23 October 2023 (10:32:48 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0429.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
thrombosis; kinetic parameters; cell growth; protein purification; biomass production; Chlorophyceae; agro-industrial sub-product; extraction methods; molecular weight; chromatography
Online: 4 August 2023 (10:49:13 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0184.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
C5-modified dUTPs; A and B family DNA polymerases; PCR amplification; X-ray structure; molecular modeling; non-covalent interactions
Online: 2 August 2023 (08:21:50 CEST)
ARTICLE
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
plasma diagnostics; molecular spectra; diatomic molecules; plasma spectroscopy; laser spectroscopy; laser-induced breakdown spectroscopy; optical emission spectroscopy; hypersonic expansion
Online: 15 January 2020 (07:12:25 CET)
ARTICLE
|
doi:10.20944/preprints202303.0132.v1
Subject:
Biology And Life Sciences,
Ecology, Evolution, Behavior And Systematics
Keywords:
Toxoplasma gondii; rodents; rodent-borne diseases; environment contamination; biomonitoring; wildlife; molecular detection; PCR assay; nested-PCR assay prevalence; serological detection; agglutination test; ELISA method; seroprevalence
Online: 7 March 2023 (09:38:21 CET)
REVIEW
|
doi:10.20944/preprints202312.0387.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
big data; not-so-big data; molecular design; drug design; machine learning; artificial intelligence; descriptor; computer-generated descriptors; property; regression
Online: 6 December 2023 (10:19:02 CET)
ARTICLE
|
doi:10.20944/preprints202307.0483.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
(Hyper)polarizability; Density Functional Theory; Molecular Switches; Photochromism; Two-Photon absorption; Dithienylethene; bis(ethylene-1,2-dithiolato; Excited-state Energy Transfer
Online: 7 July 2023 (10:49:58 CEST)
REVIEW
|
doi:10.20944/preprints202306.1487.v1
Subject:
Medicine And Pharmacology,
Pathology And Pathobiology
Keywords:
cell-free nucleic acids; cell-free DNA; circular DNA; microvescicles; inflammatory bowel disease; cGAS-STING; TLR9; oligonucleotides; bioinformatics; molecular therapies.
Online: 21 June 2023 (08:55:03 CEST)
ARTICLE
|
doi:10.20944/preprints202108.0377.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Spin crossover; Fe(II); activation barriers; X-ray excitation; magnetic field effects; [Fe{H2B(pz)2}2(bipy)]; molecular multiferroic.
Online: 18 August 2021 (11:30:12 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1706.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
isoxazolidine derivatives; 1,3-dipolar cycloaddition; α-aryl-N-methyl nitrones; Density Functional Theory (DFT); Electron Localization Function (ELF); CDFT indices; docking; molecular dynamics; EGFR; binding energy
Online: 26 September 2023 (04:37:56 CEST)