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/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/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/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)
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/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)
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/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/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/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/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)
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)
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/preprints202006.0165.v2
Subject:
Biology And Life Sciences,
Virology
Keywords:
Conserved signature indels (CSIs) specific for SARS and SARS-CoV-2-related viruses. Molecular markers distinguishing different clades of Sarbecovirus, Evolutionary relationships between SARS and SARS-CoV-2-related viruses, Origin of SARS-CoV-2 and Pangolin CoV_MP789 viruses, Novel sequence and structural features of spike and nucleocapsid proteins. Genetic recombination.
Online: 26 August 2020 (10:17:16 CEST)
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)
REVIEW
|
doi:10.20944/preprints202305.0472.v1
Subject:
Public Health And Healthcare,
Health Policy And Services
Keywords:
diagnostic molecular pathology; genetic testing; diagnostic services; technology assess- ment; biomedical; genetic services; financial support; clinical governance; health technology; healthcare innovation
Online: 8 May 2023 (08:36:59 CEST)
ARTICLE
|
doi:10.20944/preprints202301.0553.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Cowpea chlorotic mottle virus; purification; affinity extraction; affinity chromatography, CCMV-binding peptide; virus-like particles; VLP, plant virus, nanotechnology, nanoparticles; virus production; safety issues; ultracentrifugation-free protocol; molecular dynamics
Online: 30 January 2023 (10:09:14 CET)
ARTICLE
|
doi:10.20944/preprints202402.0574.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
molecular dynamics simulation; quantum-chemical semiempirical methods, Landau-Ginzburg-Devonshire theory; polarization; nanoscale ferroelectrics; polymers thin films; PVDF; PVDF-TrFE; homogeneous switching; switching time; coercive field; graphene; composites; heterostructures
Online: 9 February 2024 (10:57:21 CET)
REVIEW
|
doi:10.20944/preprints202407.2158.v2
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
immune system; natural immunity; adaptive immunity; interferon system; plasmacytoid dendritic cells; lymphocytes; viruses; bacteria; fungi; DNA; RNA; evolution; molecular self camouflaging; innovation; vaccines
Online: 2 August 2024 (11:36:10 CEST)
ARTICLE
|
doi:10.20944/preprints202101.0441.v1
Subject:
Computer Science And Mathematics,
Algebra And Number Theory
Keywords:
Quantum Similarity; DNA; Molecular Biology; Meticodes; response variance; object set reference; Bioinformatics; Computational Physics; Computational Models; Mathematics; Probability; Statistics; Comparative Modeling; Biostatics; Biostatistics
Online: 22 January 2021 (11:35:18 CET)
ARTICLE
|
doi:10.20944/preprints202301.0026.v1
Subject:
Chemistry And Materials Science,
Polymers And Plastics
Keywords:
semi-flexible polymers; hard sphere; athermal chain; Monte Carlo; molecular simulation; crystallization; packing; phase transition; order parameter; liquid crystal; nematic order; oblate mesogen; prolate mesogen; face centered cubic; hexagonal close packed; bending angle; freely-jointed model
Online: 3 January 2023 (09:30:22 CET)
ARTICLE
|
doi:10.20944/preprints202307.1891.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
bioinformatics 1; hypervariable region 2; mitochondrial DNA 3; mitochondrial genomics 4; mitochondrial haplogroup 5; molecular anthropology 6; next generation sequencing 7; oncogenetics 8; phylogeography 9
Online: 27 July 2023 (09:29:37 CEST)
ARTICLE
|
doi:10.20944/preprints202207.0339.v1
Subject:
Public Health And Healthcare,
Public Health And Health Services
Keywords:
Infectious disease testing; public health preparedness; point-of-care testing (POCT); molecular diagnostics; therapeutic turnaround time (TTAT); acute medical challenges; geographic information systems; antimicrobial stewardship
Online: 22 July 2022 (13:13:53 CEST)
REVIEW
|
doi:10.20944/preprints202201.0366.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
cell-free DNA; liquid biopsy; cancer; next-generation sequencing (NGS); minimal residual disease; measurable residual disease; molecular residual disease (MRD); leukemia; lymphoma; myeloma; myeloproliferative neoplasms; myelodysplastic syndrome
Online: 25 January 2022 (08:13:24 CET)
ARTICLE
|
doi:10.20944/preprints202002.0097.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Protein structure and dynamics; Molecular structure and modeling; Protein and macromolecules; Computational methods and bioinformatics; Computer-based teaching tools; Learning materials and teaching tools; Multimedia teaching tools
Online: 7 February 2020 (11:42:09 CET)
REVIEW
|
doi:10.20944/preprints202401.0124.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Phage display; landscape phage; molecular evolution; affinity selection; recombinant antibodies, PC; prostate specific antigen (PSA); prostate-specific matrix antigen (PSMA); Enzyme-linked immunosorbent assay (ELISA); phage ELISA; phage capture assay; electrochemical biosensor; total prostate-specific antigen (t-PSA); free prostate-specific antigen (F-PSA); electrochemical impedance spectroscopy; label-free immunosensor
Online: 3 January 2024 (10:36:52 CET)