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Interchromophoric excitonic coupling controls phosphorescence in thermomorphs of a carbazole dimer.

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Diffraction methods for biological macromolecules. Classic (Fo-Fc) Fourier refinement

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Hierarchy of simulation models in predicting molecular recognition mechanisms from the binding energy landscapes: structural analysis of the peptide complexes with SH2 domains.

Deciphering common failures in molecular docking of ligand-protein complexes.

Towards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactions.

Thermodynamics and kinetics of ligand-protein binding studied with the weighted histogram analysis method and simulated annealing.

Exploring the energy landscapes of molecular recognition by a genetic algorithm: analysis of the requirements for robust docking of HIV-1 protease and FKBP-12 complexes.

Empirical free energy calculations of ligand-protein crystallographic complexes. I. Knowledge-based ligand-protein interaction potentials applied to the prediction of human immunodeficiency virus 1 protease binding affinity.

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