Thirty years of molecular dynamics simulations on posttranslational modifications of proteins
Posttranslational modifications (PTMs) are an integral component to how cells respond to
perturbation. While experimental advances have enabled improved PTM identification …
perturbation. While experimental advances have enabled improved PTM identification …
Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA‐dependent RNA polymerase (RdRp) inhibition: an in-silico analysis
The sudden outburst of Coronavirus disease (COVID-19) caused by the Severe Acute
Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) poses a massive threat to global public …
Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) poses a massive threat to global public …
Graph theory-based simulation tools for protein structure networks
KF Kantelis, V Asteriou… - … Modelling Practice and …, 2022 - Elsevier
Abstract Analysis of interactions in biological systems is at the core of almost every
biological study. Being a principal tool, graph theory as a mathematical formalism, aims to …
biological study. Being a principal tool, graph theory as a mathematical formalism, aims to …
Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations
The recent outbreak of novel “coronavirus disease 2019”(COVID-19) has spread rapidly
worldwide, causing a global pandemic. In the present work, we have elucidated the …
worldwide, causing a global pandemic. In the present work, we have elucidated the …
Identification of potential inhibitors against Epstein–Barr virus nuclear antigen 1 (EBNA1): An insight from docking and molecular dynamic simulations
Epstein–Barr virus (EBV), a known tumorigenic virus, is associated with various
neuropathies, including multiple sclerosis (MS). However, there is no anti-EBV FDA …
neuropathies, including multiple sclerosis (MS). However, there is no anti-EBV FDA …
Phosphorylation-dependent subfunctionalization of the calcium-dependent protein kinase CPK28
Calcium (Ca2+)-dependent protein kinases (CDPKs or CPKs) are a unique family of Ca2+
sensor/kinase-effector proteins with diverse functions in plants. In Arabidopsis thaliana …
sensor/kinase-effector proteins with diverse functions in plants. In Arabidopsis thaliana …
Exploring the potency of currently used drugs against HIV-1 protease of subtype D variant by using multiscale simulations
Acquired immune deficiency syndrome (AIDS) is caused by the human immunodeficiency
virus (HIV), type 1 and 2. Further, the diversity in HIV-1 has given rise to many serotypes and …
virus (HIV), type 1 and 2. Further, the diversity in HIV-1 has given rise to many serotypes and …
Molecular dynamics simulations reveal phosphorylation-induced conformational dynamics of the fibroblast growth factor receptor 1 kinase
Abstract The Fibroblast Growth Factor Receptor1 (FGFR1) kinase wields exquisite control on
cell fate, proliferation, differentiation, and homeostasis. An imbalance of FGFR1 signaling …
cell fate, proliferation, differentiation, and homeostasis. An imbalance of FGFR1 signaling …
An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets
The emerging paradigm shift from 'one molecule, one target, for one disease'towards 'multi-
targeted small molecules' has paved an ingenious pathway in drug discovery in recent …
targeted small molecules' has paved an ingenious pathway in drug discovery in recent …
Computational investigation of structural dynamics of SARS-CoV-2 methyltransferase-stimulatory factor heterodimer nsp16/nsp10 bound to the cofactor SAM
Recently, a highly contagious novel coronavirus disease 2019 (COVID-19), caused by
SARS-CoV-2, has emerged, posing a global threat to public health. Identifying a potential …
SARS-CoV-2, has emerged, posing a global threat to public health. Identifying a potential …