Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2

Angiotensin-converting enzyme 2 (ACE2) as a SARS-CoV-2 receptor: molecular mechanisms and potential therapeutic target

(2020) Haibo Zhang et al.   INTENSIVE CARE MEDICINE

Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein–Peptide Data Set

(2020) Karina B. Santos et al.   Journal of Chemical Information and Modeling

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

(2020) Peng Zhou et al.   NATURE

Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation

(2020) Daniel Wrapp et al.   SCIENCE

Evolution of the novel coronavirus from the ongoing Wuhan outbreak and modeling of its spike protein for risk of human transmission

(2020) Xintian Xu et al.   Science China-Life Sciences

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

(2020) Canrong Wu et al.   Acta Pharmaceutica Sinica B

Structure, Function, and Antigenicity of the SARS-CoV-2 Spike Glycoprotein

(2020) Alexandra C. Walls et al.   CELL

Characterization of the receptor-binding domain (RBD) of 2019 novel coronavirus: implication for development of RBD protein as a viral attachment inhibitor and vaccine

(2020) Wanbo Tai et al.   Cellular & Molecular Immunology

In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel

(2020) Manoj Kumar Gupta et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants

(2020) Muhammad Tahir ul Qamar et al.   Journal of Pharmaceutical Analysis

QMEANDisCo – Distance Constraints Applied on Model Quality Estimation

(2019) Gabriel Studer et al.   BIOINFORMATICS

In situ immune response and mechanisms of cell damage in central nervous system of fatal cases microcephaly by Zika virus

(2018) Raimunda S. S. Azevedo et al.   Scientific Reports

Emodin Inhibition of Influenza A Virus Replication and Influenza Viral Pneumonia via the Nrf2, TLR4, p38/JNK and NF-kappaB Pathways

(2017) Jian-Ping Dai et al.   MOLECULES

The ClusPro web server for protein–protein docking

(2017) Dima Kozakov et al.   Nature Protocols

MolProbity: More and better reference data for improved all-atom structure validation

(2017) Christopher J. Williams et al.   PROTEIN SCIENCE

MemBrain: An Easy-to-Use Online Webserver for Transmembrane Protein Structure Prediction

(2017) Xi Yin et al.   Nano-Micro Letters

MemBrain: An Easy-to-Use Online Webserver for Transmembrane Protein Structure Prediction

(2017) Xi Yin et al.   Nano-Micro Letters

PRODIGY: a web server for predicting the binding affinity of protein–protein complexes

(2016) Li C. Xue et al.   BIOINFORMATICS

Antiviral Activity of Chrysin Derivatives against Coxsackievirus B3 in vitro and in vivo

(2015) Jae-Hyoung Song et al.   Biomolecules & Therapeutics

Contacts-based prediction of binding affinity in protein–protein complexes

(2015) Anna Vangone et al.   eLife

How good is automated protein docking?

(2013) Dima Kozakov et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

PDBTM: Protein Data Bank of transmembrane proteins after 8 years

(2012) Dániel Kozma et al.   NUCLEIC ACIDS RESEARCH

Phytoconstituents and therapeutic uses of Rheum emodi wall. ex Meissn

(2011) Bilal A. Zargar et al.   FOOD CHEMISTRY

Fast docking using the CHARMM force field with EADock DSS

(2011) Aurélien Grosdidier et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

HHblits: lightning-fast iterative protein sequence searching by HMM-HMM alignment

(2011) Michael Remmert et al.   NATURE METHODS

SwissDock, a protein-small molecule docking web service based on EADock DSS

(2011) A. Grosdidier et al.   NUCLEIC ACIDS RESEARCH

Automated comparative protein structure modeling with SWISS-MODEL and Swiss-PdbViewer: A historical perspective

(2010) Nicolas Guex et al.   ELECTROPHORESIS

Use of the FACTS solvation model for protein-ligand docking calculations. Application to EADock

(2010) Vincent Zoete et al.   JOURNAL OF MOLECULAR RECOGNITION

MolProbity: all-atom structure validation for macromolecular crystallography

(2009) Vincent B. Chen et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

BLAST+: architecture and applications

(2009) Christiam Camacho et al.   BMC BIOINFORMATICS

The spike protein of SARS-CoV — a target for vaccine and therapeutic development

(2009) Lanying Du et al.   NATURE REVIEWS MICROBIOLOGY

PDBsum new things

(2008) R. A. Laskowski   NUCLEIC ACIDS RESEARCH