Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors

Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro

(2020) Manli Wang et al.   CELL RESEARCH

Mutational landscape screening of methylene tetrahydrofolate reductase to predict homocystinuria associated variants: An integrative computational approach

(2020) Hemavathy Nagarajan et al.   MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS

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

Therapeutic options for the 2019 novel coronavirus (2019-nCoV)

(2020) Guangdi Li et al.   NATURE REVIEWS DRUG DISCOVERY

Microsecond Simulation of the Proteoglycan-like Region of Carbonic Anhydrase IX and Design of Chemical Inhibitors Targeting pH Homeostasis in Cancer Cells

(2020) Arun John et al.   ACS Omega

A new insight into protein-protein interactions and the effect of conformational alterations in PCNA

(2020) Vijay Kumar Bhardwaj et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

From SARS to MERS, Thrusting Coronaviruses into the Spotlight

(2019) Zhiqi Song et al.   Viruses-Basel

Computational modeling of novel inhibitory peptides targeting proteoglycan like region of carbonic anhydrase IX and in vitro validation in HeLa cells

(2019) Arun John et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structure-based drug target prioritisation and rational drug design for targeting Chlamydia trachomatis eye infections

(2019) Anupriya Sadhasivam et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Identification of potential drugs targeting L,L‐diaminopimelate aminotransferase of Chlamydia trachomatis : An integrative pharmacoinformatics approach

(2018) Anupriya Sadhasivam et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

Pathological role of a point mutation (T315I) in BCR-ABL1 protein-A computational insight

(2017) Vidya Rajendran et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians

(2017) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Coronaviruses — drug discovery and therapeutic options

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

SARS and MERS: recent insights into emerging coronaviruses

(2016) Emmie de Wit et al.   NATURE REVIEWS MICROBIOLOGY

The SARS-coronavirus papain-like protease: Structure, function and inhibition by designed antiviral compounds

(2015) Yahira M. Báez-Santos et al.   ANTIVIRAL RESEARCH

From SARS to MERS: crystallographic studies on coronaviral proteases enable antiviral drug design

(2014) Rolf Hilgenfeld   FEBS Journal

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Drug resistance mechanism of PncA inMycobacterium tuberculosis

(2013) Vidya Rajendran et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Role of ELA region in auto-activation of mutant KIT receptor: a molecular dynamics simulation insight

(2013) Rituraj Purohit   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation