Alexander Lyubartsev

Publication Activity (10 Years)

Years Active: 1998-2021
Publications (10 Years): 3

Top Topics

Molecular Dynamics Simulations

Belief Propagation

Posterior Distribution

Competitive Learning

Top Venues

J. Comput. Chem.

Comput. Phys. Commun.

J. Comput. Aided Mol. Des.

Publications

Alexei M. Nikitin, Vladislava Milchevskaya, Alexander Lyubartsev
To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC. J. Comput. Chem. 42 (11) (2021)
Lorenzo Agosta, Erik G. Brandt, Alexander Lyubartsev
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). Comput. 8 (1) (2020)
Alexander Mirzoev, Lars Nordenskiöld, Alexander Lyubartsev
Magic v.3: An integrated software package for systematic structure-based coarse-graining. Comput. Phys. Commun. 237 (2019)
Chaitanya A. K. Koppisetty, Martin Frank, Alexander Lyubartsev, Per-Georg Nyholm
Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulations. J. Comput. Aided Mol. Des. 29 (1) (2015)
Alexander Mirzoev, Alexander Lyubartsev
Systematic implicit solvent coarse graining of dimyristoylphosphatidylcholine lipids. J. Comput. Chem. 35 (16) (2014)
Joakim P. M. Jämbeck, Francesca Mocci, Alexander Lyubartsev, Aatto Laaksonen
Partial atomic charges and their impact on the free energy of solvation. J. Comput. Chem. 34 (3) (2013)
Carl-Johan Högberg, Alexei M. Nikitin, Alexander Lyubartsev
Modification of the CHARMM force field for DMPC lipid bilayer. J. Comput. Chem. 29 (14) (2008)
Alexei M. Nikitin, Alexander Lyubartsev
New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures. J. Comput. Chem. 28 (12) (2007)
Katarzyna Kulinska, Tadeusz Kulinski, Alexander Lyubartsev, Aatto Laaksonen, Ryszard W. Adamiak
Spatial Distribution Functions As a Tool in the Analysis of Ribonucleic Acids Hydration - Molecular Dynamics Studies. Comput. Chem. 24 (3-4) (2000)
Alexander Lyubartsev, Aatto Laaksonen
Parallel Molecular Dynamics Simulations of Biomolecular Systems. PARA (1998)