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)

Development of Nonbonded Models for Metal Cations Using the Electronic Continuum Correction. - Alexei M. Nikitin; Gianluca Del Frate (J. Comput. Chem., 2019)

Non-zero Lennard-Jones parameters for the Toukan-Rahman water model: more accurate calculations of the solvation free energy of organic substances. - Alexei M. Nikitin (J. Comput. Aided Mol. Des., 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)