Recent Advancements in Computational Approaches for Tailoring Toll-like Receptors and Antimicrobial Peptides Against Candida Infections

Understanding Allosteric Stabilization of pMHC by Peptide Ligands Through Molecular Dynamics Simulations

Computational Prediction of Immune Epitopes

Polymorphism in F pocket affects peptide selection and stability of type 1 diabetes‐associated HLA‐B39 allotypes

Unraveling the Allosteric Communication Mechanisms in T-Cell Receptor–Peptide-Loaded Major Histocompatibility Complex Dynamics Using Molecular Dynamics Simulations

Sequence-structure-function relationships in class I MHC: A local frustration perspective

Computational investigation of peptide binding stabilities of HLA-B27 and HLA-B44 alleles

Computational characterization of residue couplings and micropolymorphism-induced changes in the dynamics of two differentially disease-associated human MHC class-I alleles

A computational docking study on the pH dependence of peptide binding to HLA-B27 sub-types differentially associated with ankylosing spondylitis

Repurposing existing drugs to discover allosteric inhibitors of ERK5

Molecular Dynamics Simulations in Drug Discovery

Drug Repurposing and Multi-Target Therapies

Unraveling the ligand specificity and promiscuity of the Staphylococcus aureus NorA efflux pump: a computational study

In Vitro, In Vivo, and In Silico Analysis of Pyraclostrobin and Cyprodinil and Their Mixture Reveal New Targets and Signaling Mechanisms

In silico and in vitro assessment of androgen receptor antagonists

Identification of novel inhibitors of the ABC transporter BmrA

In Silico Databases and Tools for Drug Repurposing

Computational approaches used in Anticancer plants

A novel Amycolatopsis sulphurea L-alanine dehydrogenase with enhanced bidirectional catalysis: Rational design, expression, and biochemical characterization

Computational Protein Engineering

gRINN: A tool for calculation of residue interaction energies and protein energy network analysis of molecular dynamics simulations

ProSNEx: a web-based application for exploration and analysis of protein structures using network formalism

Non-apoptotic cell death induction via sapogenin based supramolecular particles

How do mutations and allosteric inhibitors modulate caspase-7 activity? A molecular dynamics study