Area of research
Molecular Biology · Physical and Theoretical Chemistry
Research interest
Research interests include Protein Structure and Dynamics, RNA and protein synthesis mechanisms, Crystallography and molecular interactions, and Spectroscopy and Quantum Chemical Studies.
AI is a viable alternative to high throughput screening: a 318-target study
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations
Antitumor Activity of 1,18-Octadecanedioic Acid-Paclitaxel Complexed with Human Serum Albumin
Consensus Conformations of Dinucleoside Monophosphates Described with Well-Converged Molecular Dynamics Simulations
Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters
Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain
Overview of the SAMPL5 host–guest challenge: Are we doing better?
Highly sampled tetranucleotide and tetraloop motifs enable evaluation of common RNA force fields
Computational Calorimetry: High-Precision Calculation of Host–Guest Binding Thermodynamics
Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril–Guest Binding Enthalpies
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide
Reliable Oligonucleotide Conformational Ensemble Generation in Explicit Solvent for Force Field Assessment Using Reservoir Replica Exchange Molecular Dynamics Simulations