| 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 | 4371 | 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 | 393 | 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 | 228 | 2002 |
| 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 Pérez-Casas, E Tovar, A García, A Villa, A Amigo, ... The Journal of Physical Chemistry B 111 (17), 4383-4392, 2007 | 136 | 2007 |
| 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 | 134 | 2003 |
| 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 | 129 | 2002 |
| 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 | 107 | 2009 |
| 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 | 98 | 2019 |
| 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 | 93 | 2000 |
| 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 | 90 | 2005 |
| 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 | 86 | 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 | 85 | 2010 |
| 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 | 85 | 2009 |
| 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 | 74 | 2008 |
| 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 | 71 | 2017 |
| 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 | 66 | 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 | 56 | 2008 |
| Ab initio investigation of gadolinium complexes with polyamino carboxylate ligands and Force Fields parametrization of metal− ligand interactions U Cosentino, G Moro, D Pitea, A Villa, PC Fantucci, A Maiocchi, F Uggeri The Journal of Physical Chemistry A 102 (24), 4606-4614, 1998 | 55 | 1998 |
| 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 | 52* | 2019 |
| Loop–loop interaction in an adenine-sensing riboswitch: a molecular dynamics study O Allnér, L Nilsson, A Villa RNA 19 (7), 916-926, 2013 | 50 | 2013 |
