关注
Andrey Frolov
Andrey Frolov
Computational chemist at AstraZeneca, Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D
在 astrazeneca.com 的电子邮件经过验证
标题
引用次数
引用次数
年份
Influence of the structure of carbon onions on their electrochemical performance in supercapacitor electrodes
JK McDonough, AI Frolov, V Presser, J Niu, CH Miller, T Ubieto, ...
Carbon 50 (9), 3298-3309, 2012
2832012
Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction
DS Palmer, AI Frolov, EL Ratkova, MV Fedorov
Journal of Physics: Condensed Matter 22 (49), 492101, 2010
1652010
Therapeutic potential of foldamers: from chemical biology tools to drug candidates?
R Gopalakrishnan, AI Frolov, L Knerr, WJ Drury III, E Valeur
Journal of Medicinal Chemistry 59 (21), 9599-9621, 2016
1592016
Electrode screening by ionic liquids
RM Lynden-Bell, AI Frolov, MV Fedorov
Physical Chemistry Chemical Physics 14 (8), 2693-2701, 2012
1442012
Molecular-scale insights into the mechanisms of ionic liquids interactions with carbon nanotubes
AI Frolov, K Kirchner, T Kirchner, MV Fedorov
Faraday Discussions 154, 235-247, 2012
932012
Hydration thermodynamics using the reference interaction site model: speed or accuracy?
AI Frolov, EL Ratkova, DS Palmer, MV Fedorov
The Journal of Physical Chemistry B 115 (19), 6011-6022, 2011
702011
Ion interactions with the carbon nanotube surface in aqueous solutions: Understanding the molecular mechanisms
AI Frolov, AG Rozhin, MV Fedorov
ChemPhysChem 11 (12), 2612-2616, 2010
542010
Toward a universal model to calculate the solvation thermodynamics of druglike molecules: The importance of new experimental databases
DS Palmer, AI Frolov, EL Ratkova, MV Fedorov
Molecular pharmaceutics 8 (4), 1423-1429, 2011
492011
Prediction of cosolvent effect on solvation free energies and solubilities of organic compounds in supercritical carbon dioxide based on fully atomistic molecular simulations
AI Frolov, MG Kiselev
The Journal of Physical Chemistry B 118 (40), 11769-11780, 2014
412014
Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (N-methyl-2-pyrrolidone)
AI Frolov, RN Arif, M Kolar, AO Romanova, MV Fedorov, AG Rozhin
Chemical science 3 (2), 541-548, 2012
372012
Accurate calculation of solvation free energies in supercritical fluids by fully atomistic simulations: Probing the theory of solutions in energy representation
AI Frolov
Journal of chemical theory and computation 11 (5), 2245-2256, 2015
312015
Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility
K Wallraven, FL Holmelin, A Glas, S Hennig, AI Frolov, TN Grossmann
Chemical science 11 (8), 2269-2276, 2020
302020
Salting out in organic solvents: a new route to carbon nanotube bundle engineering
MV Fedorov, RN Arif, AI Frolov, M Kolar, AO Romanova, AG Rozhin
Physical Chemistry Chemical Physics 13 (27), 12399-12402, 2011
202011
The study of correlations between hydrogen bonding characteristics in liquid, sub-and supercritical methanol. Molecular dynamics simulations and Raman spectroscopy analysis
A Idrissi, RD Oparin, SP Krishtal, SV Krupin, EA Vorobiev, AI Frolov, ...
Faraday discussions 167, 551-566, 2013
192013
Assessment of the Spatial Distribution in Sub- and Supercritical CO2 Using the Nearest Neighbor Approach: A Molecular Dynamics Analysis
A Idrissi, I Vyalov, P Damay, A Frolov, R Oparin, M Kiselev
The Journal of Physical Chemistry B 113 (48), 15820-15830, 2009
182009
Unraveling the allosteric cross-talk between the coactivator peptide and the ligand-binding site in the glucocorticoid receptor
G La Sala, A Gunnarsson, K Edman, C Tyrchan, A Hogner, AI Frolov
Journal of Chemical Information and Modeling 61 (7), 3667-3680, 2021
132021
Surface-induced liquid-gas transition in salt-free solutions of model charged colloids
YA Budkov, AI Frolov, MG Kiselev, NV Brilliantov
The Journal of Chemical Physics 139 (19), 2013
102013
pIChemiSt─ free tool for the calculation of isoelectric points of modified peptides
AI Frolov, SV Chankeshwara, Z Abdulkarim, GM Ghiandoni
Journal of Chemical Information and Modeling 63 (1), 187-196, 2022
72022
Na+/K+ selectivity in the formation of ion pairs in aqueous solutions
VA Kolombet, AI Frolov
Russian Journal of Physical Chemistry B 4, 875-882, 2010
72010
Combining structural and coevolution information to unveil allosteric sites
G La Sala, C Pfleger, H Käck, L Wissler, P Nevin, K Böhm, JP Janet, ...
Chemical science 14 (25), 7057-7067, 2023
32023
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