Explicit-solvent molecular dynamics simulations revealed conformational regain and aggregation inhibition of I113T SOD1 by Himalayan bioactive molecules

Computer simulation to identify selective inhibitor for human phosphodiesterase10A

(2021) Vijay Kumar Bhardwaj et al.   JOURNAL OF MOLECULAR LIQUIDS

In silico Screening of Natural Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease and Spike RBD: Targets for COVID-19

(2021) Divya M. Teli et al.   Frontiers in Molecular Biosciences

Comprehensive in silico analysis and molecular dynamics of the superoxide dismutase 1 (SOD1) variants related to amyotrophic lateral sclerosis

(2021) Gabriel Rodrigues Coutinho Pereira et al.   PLoS One

Identification of selective cyclin-dependent kinase 2 inhibitor from the library of pyrrolone-fused benzosuberene compounds: an in silico exploration

(2021) Rahul Singh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Taming the ringmaster of the genome (PCNA): Phytomolecules for anticancer therapy against a potential non-oncogenic target

(2021) Vijay Kumar Bhardwaj et al.   JOURNAL OF MOLECULAR LIQUIDS

Plant-based analogues identified as potential inhibitor against tobacco mosaic virus: A biosimulation approach

(2021) Jatin Sharma et al.   PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY

Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis

(2020) Kangsa Amporndanai et al.   EBioMedicine

Improving clinical trial outcomes in amyotrophic lateral sclerosis

(2020) Matthew C. Kiernan et al.   Nature Reviews Neurology

Himalayan bioactive molecules as potential entry inhibitors for the human immunodeficiency virus

(2020) Vijay Kumar Bhardwaj et al.   FOOD CHEMISTRY

An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2

(2020) Jatin Sharma et al.   FOOD CHEMISTRY

SOD1 in amyotrophic lateral sclerosis development – in silico analysis and molecular dynamics of A4F and A4V variants

(2019) Aloma Nogueira Rebello Da Silva et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

Motor Neuron Susceptibility in ALS/FTD

(2019) Audrey M. G. Ragagnin et al.   Frontiers in Neuroscience

Assessment of ligand binding at a site relevant to SOD1 oxidation and aggregation

(2018) Ramu Manjula et al.   FEBS LETTERS

Comparative binding of kaempferol and kaempferide on inhibiting the aggregate formation of mutant (G85R) SOD1 protein in familial amyotrophic lateral sclerosis: A quantum chemical and molecular mechanics study

(2018) E. Srinivasan et al.   BIOFACTORS

Role of solvent accessibility for aggregation-prone patches in protein folding

(2018) Avinash Mishra et al.   Scientific Reports

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

Regression model for predicting pathogenic properties of SOD1 mutants based on the analysis of conformational stability and conservation of hydrogen bonds

(2017) Nikolay A. Alemasov et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Computational investigation of the human SOD1 mutant, Cys146Arg, that directs familial amyotrophic lateral sclerosis

(2017) E. Srinivasan et al.   Molecular BioSystems

Effect of Oxidative Damage on the Stability and Dimerization of Superoxide Dismutase 1

(2016) Drazen Petrov et al.   BIOPHYSICAL JOURNAL

Finding Inhibitors of Mutant Superoxide Dismutase-1 for Amyotrophic Lateral Sclerosis Therapy from Traditional Chinese Medicine

(2014) Hung-Jin Huang et al.   Evidence-based Complementary and Alternative Medicine

Dimerization, Oligomerization, and Aggregation of Human Amyotrophic Lateral Sclerosis Copper/Zinc Superoxide Dismutase 1 Protein Mutant Forms in Live Cells

(2014) Jiho Kim et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

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

Ligand binding and aggregation of pathogenic SOD1

(2013) Gareth S.A. Wright et al.   Nature Communications

LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

(2011) Roman A. Laskowski et al.   Journal of Chemical Information and Modeling

Decreased stability and increased formation of soluble aggregates by immature superoxide dismutase do not account for disease severity in ALS

(2011) K. A. Vassall et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Variation in aggregation propensities among ALS-associated variants of SOD1: Correlation to human disease

(2009) Mercedes Prudencio et al.   HUMAN MOLECULAR GENETICS

Modifications of Superoxide Dismutase (SOD1) in Human Erythrocytes

(2009) Kyle C. Wilcox et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Crystal contacts as nature's docking solutions

(2009) Evgeny Krissinel   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural and dynamic aspects related to oligomerization of apo SOD1 and its mutants

(2009) L. Banci et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

SOD1 gene mutations in ALS patients from British Columbia, Canada: Clinical features, neurophysiology and ethical issues in management

(2008) Andrew Eisen et al.   Amyotrophic Lateral Sclerosis

SOD1‐associated ALS: A promising system for elucidating the origin of protein‐misfolding disease

(2008) Anna Nordlund et al.   HFSP Journal

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

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