Structural and Evolutionary Analysis Indicate That the SARS-CoV-2 Mpro Is a Challenging Target for Small-Molecule Inhibitor Design

Genome Composition and Divergence of the Novel Coronavirus (2019-nCoV) Originating in China

(2020) Aiping Wu et al.   Cell Host & Microbe

Learning from the Past: Possible Urgent Prevention and Treatment Options for Severe Acute Respiratory Infections Caused by 2019‐nCoV

(2020) Jared S. Morse et al.   CHEMBIOCHEM

Origin and Evolution of the 2019 Novel Coronavirus

(2020) Liangsheng Zhang et al.   CLINICAL INFECTIOUS DISEASES

Potential inhibitors against 2019-nCoV coronavirus M protease from clinically approved medicines

(2020) Xin Liu et al.   Journal of Genetics and Genomics

Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China

(2020) Chaolin Huang et al.   LANCET

A Novel Coronavirus from Patients with Pneumonia in China, 2019

(2020) Na Zhu et al.   NEW ENGLAND JOURNAL OF MEDICINE

Simple Selection Procedure to Distinguish between Static and Flexible Loops

(2020) Karolina Mitusińska et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study

(2020) Davide Gentile et al.   Marine Drugs

Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds

(2020) Anh-Tien Ton et al.   Molecular Informatics

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

(2020) Linlin Zhang et al.   SCIENCE

From SARS to MERS, Thrusting Coronaviruses into the Spotlight

(2019) Zhiqi Song et al.   Viruses-Basel

NetSurfP-2.0: Improved prediction of protein structural features by integrated deep learning

(2019) Michael Schantz Klausen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Rapid covalent-probe discovery by electrophile-fragment screening

(2019) Efrat Resnick et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Distant Non-Obvious Mutations Influence the Activity of a Hyperthermophilic Pyrococcus furiosus Phosphoglucose Isomerase

(2019) Kalyanasundaram Subramanian et al.   Biomolecules

AQUA-DUCT 1.0: structural and functional analysis of macromolecules from an intramolecular voids perspective

(2019) Tomasz Magdziarz et al.   BIOINFORMATICS

Origin and evolution of pathogenic coronaviruses

(2018) Jie Cui et al.   NATURE REVIEWS MICROBIOLOGY

The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery

(2017) Francesca Spyrakis et al.   JOURNAL OF MEDICINAL CHEMISTRY

What makes it difficult to refine protein models further via molecular dynamics simulations?

(2017) Lim Heo et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Structure-based virtual screening and experimental validation of the discovery of inhibitors targeted towards the human coronavirus nucleocapsid protein

(2016) Chung-ke Chang et al.   Molecular BioSystems

Coronaviruses — drug discovery and therapeutic options

(2016) Alimuddin Zumla et al.   NATURE REVIEWS DRUG DISCOVERY

Inferring the hosts of coronavirus using dual statistical models based on nucleotide composition

(2015) Qin Tang et al.   Scientific Reports

Structures of theMiddle East respiratory syndrome coronavirus3C-like protease reveal insights into substrate specificity

(2015) Danielle Needle et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PARS: a web server for the prediction of Protein Allosteric and Regulatory Sites

(2014) Alejandro Panjkovich et al.   BIOINFORMATICS

Dynamically-Driven Enhancement of the Catalytic Machinery of the SARS 3C-Like Protease by the S284-T285-I286/A Mutations on the Extra Domain

(2014) Liangzhong Lim et al.   PLoS One

Placevent: An algorithm for prediction of explicit solvent atom distribution-Application to HIV-1 protease and F-ATP synthase

(2012) Daniel J. Sindhikara et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations

(2012) R. Anandakrishnan et al.   NUCLEIC ACIDS RESEARCH

The Role of Water Molecules in Computational Drug Design

(2010) Stephanie de Beer et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Essential covalent linkage between the chymotrypsin-like domain and the extra domain of the SARS-CoV main protease

(2010) Meng-Ying Tsai et al.   JOURNAL OF BIOCHEMISTRY

Maturation Mechanism of Severe Acute Respiratory Syndrome (SARS) Coronavirus 3C-like Proteinase

(2010) Chunmei Li et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

ChemSpider: An Online Chemical Information Resource

(2010) Harry E. Pence et al.   JOURNAL OF CHEMICAL EDUCATION

Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

(2010) Tyler Luchko et al.   Journal of Chemical Theory and Computation

3DM: Systematic analysis of heterogeneous superfamily data to discover protein functionalities

(2010) Remko K. Kuipers et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Coronavirus Genomics and Bioinformatics Analysis

(2010) Patrick C. Y. Woo et al.   Viruses-Basel

BLAST+: architecture and applications

(2009) Christiam Camacho et al.   BMC BIOINFORMATICS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Without Its N-Finger, the Main Protease of Severe Acute Respiratory Syndrome Coronavirus Can Form a Novel Dimer through Its C-Terminal Domain

(2008) N. Zhong et al.   JOURNAL OF VIROLOGY