| A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force‐field parameter sets 53A5 and 53A6 C Oostenbrink, A Villa, AE Mark, WF Van Gunsteren Journal of computational chemistry 25 (13), 1656-1676, 2004 | 4658 | 2004 |
| Magnesium ion–water coordination and exchange in biomolecular simulations O Allnér, L Nilsson, A Villa Journal of chemical theory and computation 8 (4), 1493-1502, 2012 | 450 | 2012 |
| Calculation of the free energy of solvation for neutral analogs of amino acid side chains A Villa, AE Mark Journal of computational chemistry 23 (5), 548-553, 2002 | 238 | 2002 |
| Understanding binding affinity: a combined isothermal titration calorimetry/molecular dynamics study of the binding of a series of hydrophobically modified benzamidinium … R Talhout, A Villa, AE Mark, JBFN Engberts Journal of the American Chemical Society 125 (35), 10570-10579, 2003 | 140 | 2003 |
| On the characterization of host− guest complexes: surface tension, calorimetry, and molecular dynamics of cyclodextrins with a non-ionic surfactant Á Piñeiro, X Banquy, S Perez-Casas, E Tovar, A García, A Villa, A Amigo, ... The Journal of Physical Chemistry B 111 (17), 4383-4392, 2007 | 138 | 2007 |
| Conformational characterization of lanthanide (III)− DOTA complexes by ab Initio investigation in vacuo and in aqueous solution U Cosentino, A Villa, D Pitea, G Moro, V Barone, A Maiocchi Journal of the American Chemical Society 124 (17), 4901-4909, 2002 | 128 | 2002 |
| Role of lipid composition on the structural and mechanical features of axonal membranes: a molecular simulation study M Saeedimasine, A Montanino, S Kleiven, A Villa Scientific reports 9 (1), 8000, 2019 | 120 | 2019 |
| Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation A Villa, C Peter, NFA van der Vegt Physical Chemistry Chemical Physics 11 (12), 2077-2086, 2009 | 110 | 2009 |
| GROMACS 2023.1 Manual M Abraham, A Alekseenko, C Bergh, C Blau, E Briand, M Doijade, ... GROMACS: Groningen, The Netherlands, 2023 | 106 | 2023 |
| Structural basis for the enantioselectivity of an epoxide ring opening reaction catalyzed by halo alcohol dehalogenase HheC RM De Jong, JJW Tiesinga, A Villa, L Tang, DB Janssen, BW Dijkstra Journal of the American Chemical Society 127 (38), 13338-13343, 2005 | 96 | 2005 |
| Extension of computational chemistry to the study of lanthanide (III) ions in aqueous solution: Implementation and validation of a continuum solvent approach U Cosentino, A Villa, D Pitea, G Moro, V Barone The Journal of Physical Chemistry B 104 (33), 8001-8007, 2000 | 94 | 2000 |
| GROMACS 2024.2 Manual M Abraham, A Alekseenko, V Basov, C Bergh, E Briand, A Brown, ... Zenodo, 2024 | 88 | 2024 |
| Structural basis of egg coat-sperm recognition at fertilization I Raj, HS Al Hosseini, E Dioguardi, K Nishimura, L Han, A Villa, ... Cell 169 (7), 1315-1326. e17, 2017 | 88 | 2017 |
| Molecular dynamics simulation study of the binding of purine bases to the aptamer domain of the guanine sensing riboswitch A Villa, J Wöhnert, G Stock Nucleic acids research 37 (14), 4774-4786, 2009 | 88 | 2009 |
| Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model A Villa, NFA van der Vegt, C Peter Physical Chemistry Chemical Physics 11 (12), 2068-2076, 2009 | 88 | 2009 |
| Transferability of nonbonded interaction potentials for coarse-grained simulations: Benzene in water A Villa, C Peter, NFA van der Vegt Journal of Chemical Theory and Computation 6 (8), 2434-2444, 2010 | 84 | 2010 |
| NMR and MD studies of the temperature-dependent dynamics of RNA YNMG-tetraloops J Ferner, A Villa, E Duchardt, E Widjajakusuma, J Wöhnert, G Stock, ... Nucleic acids research 36 (6), 1928-1940, 2008 | 76 | 2008 |
| Dynamics and structure of Ln (III)− aqua ions: a comparative molecular dynamics study using ab initio based flexible and polarizable model potentials A Villa, B Hess, H Saint-Martin The Journal of Physical Chemistry B 113 (20), 7270-7281, 2009 | 67 | 2009 |
| Molecular dynamics simulation of the structure, dynamics, and thermostability of the RNA hairpins uCACGg and cUUCGg A Villa, E Widjajakusuma, G Stock The Journal of Physical Chemistry B 112 (1), 134-142, 2008 | 59 | 2008 |
| Molecular basis of egg coat cross-linking sheds light on ZP1-associated female infertility LJ K. Nishimura, E. Dioguardi, S. Nishio, A. Villa, L. Han, T. Matsuda Nature Communications 10, 3086, 2019 | 57 | 2019 |
