Parallel Molecular Dynamics Simulations of Biomolecular Systems. - Alexander Lyubartsev 001; Aatto Laaksonen (PARA, 1998)

Spatial Distribution Functions As a Tool in the Analysis of Ribonucleic Acids Hydration - Molecular Dynamics Studies. - Katarzyna Kulinska; Tadeusz Kulinski; Alexander Lyubartsev 001; Aatto Laaksonen; Ryszard W. Adamiak (Comput. Chem., 2000)

New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures. - Alexei M. Nikitin; Alexander Lyubartsev 001 (J. Comput. Chem., 2007)

Modification of the CHARMM force field for DMPC lipid bilayer. - Carl-Johan Högberg; Alexei M. Nikitin; Alexander Lyubartsev 001 (J. Comput. Chem., 2008)

Partial atomic charges and their impact on the free energy of solvation. - Joakim P. M. Jämbeck; Francesca Mocci; Alexander Lyubartsev 001; Aatto Laaksonen (J. Comput. Chem., 2013)

Systematic implicit solvent coarse graining of dimyristoylphosphatidylcholine lipids. - Alexander Mirzoev; Alexander Lyubartsev 001 (J. Comput. Chem., 2014)

Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulations. - Chaitanya A. K. Koppisetty; Martin Frank; Alexander Lyubartsev 001; Per-Georg Nyholm (J. Comput. Aided Mol. Des., 2015)

Magic v.3: An integrated software package for systematic structure-based coarse-graining. - Alexander Mirzoev; Lars Nordenskiöld; Alexander Lyubartsev 001 (Comput. Phys. Commun., 2019)

Improved Sampling in Ab Initio Free Energy Calculations of Biomolecules at Solid-Liquid Interfaces: Tight-Binding Assessment of Charged Amino Acids on TiO2 Anatase (101). - Lorenzo Agosta; Erik G. Brandt; Alexander Lyubartsev 001 (Comput., 2020)

To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC. - Alexei M. Nikitin; Vladislava Milchevskaya; Alexander Lyubartsev 001 (J. Comput. Chem., 2021)

Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning. - Marzieh Saeedimasine; Roja Rahmani; Alexander P. Lyubartsev (J. Chem. Inf. Model., 2024)

Development of a bottom-up coarse-grained model for interactions of lipids with TiO 2 nanoparticles. - Mikhail Ivanov; Alexander P. Lyubartsev (J. Comput. Chem., 2024)