| GAMESS as a free quantum-mechanical platform for drug research Y Alexeev, M P Mazanetz, O Ichihara, D G Fedorov Current topics in medicinal chemistry 12 (18), 2013-2033, 2012 | 82 | 2012 |
| Geometry optimization of the active site of a large system with the fragment molecular orbital method DG Fedorov, Y Alexeev, K Kitaura The Journal of Physical Chemistry Letters 2 (4), 282-288, 2011 | 63 | 2011 |
| Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations Y Alexeev, TL Windus, CG Zhan, DA Dixon International journal of quantum chemistry 102 (5), 775-784, 2005 | 51 | 2005 |
| Potent inhibition of VEGFR‐2 activation by tight binding of green tea epigallocatechin gallate and apple procyanidins to VEGF: Relevance to angiogenesis CWA Moyle, AB Cerezo, MS Winterbone, WJ Hollands, Y Alexeev, ... Molecular nutrition & food research 59 (3), 401-412, 2015 | 46 | 2015 |
| Pi release from myosin: a simulation analysis of possible pathways M Cecchini, Y Alexeev, M Karplus Structure 18 (4), 458-470, 2010 | 46 | 2010 |
| Component‐based integration of chemistry and optimization software JP Kenny, SJ Benson, Y Alexeev, J Sarich, CL Janssen, LC McInnes, ... Journal of Computational Chemistry 25 (14), 1717-1725, 2004 | 45 | 2004 |
| The structural characteristics of nonspecific lipid transfer proteins explain their resistance to gastroduodenal proteolysis R Wijesinha-Bettoni, Y Alexeev, P Johnson, J Marsh, AI Sancho, ... Biochemistry 49 (10), 2130-2139, 2010 | 44 | 2010 |
| The parallel implementation of a full configuration interaction program Z Gan, Y Alexeev, MS Gordon, RA Kendall The Journal of chemical physics 119 (1), 47-59, 2003 | 43 | 2003 |
| Effective ion mobility calculations for macromolecules by scattering on electron clouds Y Alexeev, DG Fedorov, AA Shvartsburg The Journal of Physical Chemistry A 118 (34), 6763-6772, 2014 | 39 | 2014 |
| GAMESS (General atomic and molecular electronic structure system) MW Schmids QCPE Bull. 10, 52, 1990 | 39 | 1990 |
| The distributed data SCF Y Alexeev, RA Kendall, MS Gordon Computer Physics Communications 143 (1), 69-82, 2002 | 37 | 2002 |
| Responsiveness of the major birch allergen Bet v 1 scaffold to the gastric environment: Impact on structure and allergenic activity AI Sancho, A Wangorsch, BM Jensen, A Watson, Y Alexeev, PE Johnson, ... Molecular nutrition & food research, 2011 | 35 | 2011 |
| Importance of Three-Body interactions in molecular dynamics simulations of water demonstrated with the fragment molecular orbital method SR Pruitt, H Nakata, T Nagata, M Mayes, Y Alexeev, G Fletcher, ... Journal of chemical theory and computation 12 (4), 1423-1435, 2016 | 31 | 2016 |
| Heuristic Static Load-Balancing Algorithm Applied to the Fragment Molecular Orbital Method Y Alexeev, A Mahajan, S Leyffer, G Fletcher, DG Fedorov | 31 | 2012 |
| Quantum computer systems for scientific discovery Y Alexeev, D Bacon, KR Brown, R Calderbank, LD Carr, FT Chong, ... arXiv preprint arXiv:1912.07577, 2019 | 30 | 2019 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 184102, 2020 | 29 | 2020 |
| Multilevel parallelism in computational chemistry using common component architecture and global arrays M Krishnan, Y Alexeev, TL Windus, J Nieplocha SC'05: Proceedings of the 2005 ACM/IEEE Conference on Supercomputing, 23-23, 2005 | 29 | 2005 |
| A parallel distributed data CPHF algorithm for analytic Hessians Y Alexeev, MW Schmidt, TL Windus, MS Gordon Journal of Computational Chemistry 28 (10), 1685-1694, 2007 | 25 | 2007 |
| Thermochemical Properties of HxNO Molecules and Ions from ab Initio Electronic Structure Theory DA Dixon, JS Francisco, Y Alexeev The Journal of Physical Chemistry A 110 (1), 185-191, 2006 | 25 | 2006 |
| Ligand binding to an allergenic lipid transfer protein enhances conformational flexibility resulting in an increase in susceptibility to gastroduodenal proteolysis SU Abdullah, Y Alexeev, PE Johnson, NM Rigby, AR Mackie, B Dhaliwal, ... Scientific reports 6 (1), 1-12, 2016 | 23 | 2016 |
Vladimir A. MironovLomonosov Moscow State University, Department of ChemistryVerified email at lcc.chem.msu.ru
