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Computational Chemistry
The kinetic landscape of nucleosome assembly: A coarse-grained molecular dynamics study
Article
Year: 2021
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Free energy landscape of RNA binding dynamics in start codon recognition by eukaryotic ribosomal pre-initiation complex
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Year: 2021
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Molecular docking and dynamics simulation study of bioactive compounds from
Ficus carica
L. with important anticancer drug targets
Article
Year: 2021
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Prediction of hyaluronic acid target on sucrase-isomaltase (SI) with reverse docking and molecular dynamics simulations for inhibitors binding to SI
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Year: 2021
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Cleroda-4(18),13-dien-15,16-olide as novel xanthine oxidase inhibitors: An integrated
in silico
and
in vitro
study
Article
Year: 2021
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Mechanism of collagen folding propagation studied by Molecular Dynamics simulations
Article
Year: 2021
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Network pharmacology and molecular docking study on the mechanism of colorectal cancer treatment using Xiao-Chai-Hu-Tang
Article
Year: 2021
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Antimicrobial activity of methanolic extracts of
Vernonia cinerea
against
Xanthomonas oryzae
and identification of their compounds using
in silico
techniques
Article
Year: 2021
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Comment on “The Nature of Chalcogen‐Bonding‐Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite‐Temperature Effects Restores the Agreement Between Experiment and Theory
Article
Year: 2021
Pages: 6
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Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
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Year: 2021
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Structure elucidation and docking analysis of 5M mutant of T1 lipase
Geobacillus zalihae
Article
Year: 2021
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Molecular dynamics analysis of N-acetyl-D-glucosamine against specific SARS-CoV-2’s pathogenicity factors
Article
Year: 2021
Pages: 1
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How multisite phosphorylation impacts the conformations of intrinsically disordered proteins
Article
Year: 2021
Pages: 1
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Computational designing of a peptide that potentially blocks the entry of SARS-CoV, SARS-CoV-2 and MERS-CoV
Article
Year: 2021
Pages: 1
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The structure of MgtE in the absence of magnesium provides new insights into channel gating
Article
Year: 2021
Pages: 1
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Observing spontaneous, accelerated substrate binding in molecular dynamics simulations of glutamate transporters
Article
Year: 2021
Pages: 1
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Nep1-like proteins as a target for plant pathogen control
Article
Year: 2021
Pages: 1
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Transport of Alzheimer’s associated amyloid-β catalyzed by P-glycoprotein
Article
Year: 2021
Pages: 1
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PharmaNet: Pharmaceutical discovery with deep recurrent neural networks
Article
Year: 2021
Pages: 1
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Discovery of novel dual adenosine A
1
/A
2A
receptor antagonists using deep learning, pharmacophore modeling and molecular docking
Article
Year: 2021
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