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Alessandra Villa
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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
42442004
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
3662012
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
2062002
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
1292007
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
1272003
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
1182002
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
1012009
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
892000
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
852019
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
852010
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
842009
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
822005
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
802009
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
712008
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
662017
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
652009
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
542008
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
541998
Loop–loop interaction in an adenine-sensing riboswitch: a molecular dynamics study
O Allnér, L Nilsson, A Villa
RNA 19 (7), 916-926, 2013
502013
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
462019
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