Area of research
Electrical and Electronic Engineering · Computational Theory and Mathematics
Research interest
Research interests include Molecular Junctions and Nanostructures, Computational Drug Discovery Methods, Monoclonal and Polyclonal Antibodies Research, and Epigenetics and DNA Methylation.
Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations
D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions
Understanding protein arginine methyltransferase 1 (PRMT1) product specificity from molecular dynamics
Stereo-Electronic Effects in Tunneling Junctions: Revisiting the Platform
Limits to the Effect of Substrate Roughness or Smoothness on the Odd–Even Effect in Wetting Properties of <i>n</i>-Alkanethiolate Monolayers
Odd–Even Effect in the Hydrophobicity of <i>n</i>-Alkanethiolate Self-Assembled Monolayers Depends upon the Roughness of the Substrate and the Orientation of the Terminal Moiety
A Remodeled Protein Arginine Methyltransferase 1 (PRMT1) Generates Symmetric Dimethylarginine
Determination of antiplasmodial activity and binding affinity of curcumin and demethoxycurcumin towards<i>Pf</i>TrxR
Exploring the Catalytic Mechanism of Alkanesulfonate Monooxygenase Using Molecular Dynamics
Identification of <scp>PLX</scp>4032‐resistance mechanisms and implications for novel <scp>RAF</scp> inhibitors
Characterization of PfTrxR inhibitors using antimalarial assays and in silicotechniques
Design, development and evaluation of novel dual PPARδ/PPARγ agonists