Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2

A new coronavirus associated with human respiratory disease in China

(2020) Fan Wu et al.   NATURE

A pneumonia outbreak associated with a new coronavirus of probable bat origin

(2020) Peng Zhou et al.   NATURE

Peptide-like and small-molecule inhibitors against Covid-19

(2020) Suyash Pant et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

(2019) Katarina Roos et al.   Journal of Chemical Theory and Computation

Exploring the potent inhibitors and binding modes of phospholipase A2 through in silico investigation

(2019) Shafi Mahmud et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular docking, molecular dynamics simulation, biological evaluation and 2D QSAR analysis of flavonoids from Syzygium alternifolium as potent anti-Helicobacter pylori agents

(2017) Tirumalasetty Muni Chandra Babu et al.   RSC Advances

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking

(2016) Fu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New ways to boost molecular dynamics simulations

(2015) Elmar Krieger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

IntegratingIn SilicoPrediction Methods, Molecular Docking, and Molecular Dynamics Simulation to Predict the Impact of ALK Missense Mutations in Structural Perspective

(2014) C. George Priya Doss et al.   Biomed Research International

Predicting the Impact of Single-Nucleotide Polymorphisms in CDK2–Flavopiridol Complex by Molecular Dynamics Analysis

(2013) N. Nagasundaram et al.   CELL BIOCHEMISTRY AND BIOPHYSICS

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

In silico profiling and structural insights of missense mutations in RET protein kinase domain by molecular dynamics and docking approach

(2013) C. George Priya Doss et al.   Molecular BioSystems

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Identification by Virtual Screening and In Vitro Testing of Human DOPA Decarboxylase Inhibitors

(2012) Frederick Daidone et al.   PLoS One

Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic

(2010) Tanaji Talele et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY