B. Mróz

On the origin of the catalytic power of carboxypeptidase A and other metalloenzymes

Multiscale modeling of biological functions

Simulating electrostatic energies in proteins: Perspectives and some recent studies of pK_as, redox, and other crucial functional properties

The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions

Prechemistry versus preorganization in DNA replication fidelity

Solvation free energies of molecules. The most stable anionic tautomers of uracil

Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models

At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?

Why nature really chose phosphate

Quantitative exploration of the molecular origin of the activation of GTPase

Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks

On the Energetics of ATP Hydrolysis in Solution

Toward Accurate Screening in Computer-Aided Enzyme Design

Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems

High temperature stress-induced “double loop-like” phase transitions in Bi-based perovskites

Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pK_a, Redox Reactions and Solvation Free Energies

The empirical valence bond model: theory and applications

Stress-induced perovskite to post-perovskite transition inCaIrO3at room temperature

On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces

Exploring, Refining, and Validating the Paradynamics QM/MM Sampling

An effective Coarse‐grained model for biological simulations: Recent refinements and validations

Temperature dependence of ferrobielectric properties of lithium caesium sulphate

Ferroelastic properties of LiCsSO4 crystals

Bond selective dissociative electron attachment to thymine