Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters, Vikas Tiwari, and Tarak Karmakar*, 

J. Phys. Chem. Lett., 2023

Insights into the Interactions of Peptides with Monolayer-Protected Metal Nanoclusters

Vikas Tiwari, Sonali Garg, Tarak Karmakar*, 

ACS Applied Biomaterials, 2023

Machine Learning & Enhanced Sampling Methods - molecular and pharmaceutical crystals

We combine state-of-the-art machine learning methods and enhanced sampling techniques (Metadynamics and OPES) to study phase transitions of molecular systems and materials.

Molecular Physics, 2021

Machine Learning potential for complex fluids, solid-solid, solid-liquid, & liquid-liquid phase transitions

We develop machine learning potentials of ab initio quality for complex fluids. 

Phys. Rev. Lett. 2021

Constant Chemical Molecular Dynamics Simulations - crystal nucleation and growth

A constant chemical potential molecular dynamics (CmuMD) method has been developed to study crystallization under realistic condition such as at constant solution supersaturation. The spherical variant of the CmuMD method has been utilized to carry out nucleation simulations. 

J. Chem. Theory Comput, 15 (12), 6923-6930, 2019

J. Chem. Theory Comput, 14(5), 2678–2683, 2018

Understanding the reaction mechanism of organic and inorganic chemical reactions using gas and condensed-phase quantum chemical calculations.

Chem. Commun. 2023, 59, 110-113

Chem. Euro. J., 2023

Cu(I)/N,N-Imine Ligand Catalyzed C(sp3)-C(sp) Sonogashira Coupling Reaction of Alkyl Bromides: the scope and mechanism 

Swati Jain, Anmol, Ruchi Sharma, Tarak Karmakar* and M. Ramu Yadav* 

Organic Letters, 2023

Enzyme conformational dynamics

Large-scale conformational transitions and ligand binding/release mechanism, and study the effect of in silico mutations on the conformational dynamics of enzymes relevant to human diseases.

J. Biomol. Struct. Dyn. 34, 1590-1605, 2016

J. Chem. Info. Mod. 56 (8), 1528-1538, 2016

Mol BioSyst, 11, 1410-1424, 2015