Sfoglia per Autore
Electrophilic behavior of 3-methyl-2-methylthio-1,3,4-thiadiazolium salts: A multimodal theoretical approach
2005-01-01 Espinosa, A.; Frontera, A.; Garcia, R.; Soler, M. A.; Tarraga, A.
Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations
2009-01-01 Bastida, A.; Soler, M. A.; Zuniga, J.; Requena, A.; Miguel, B.
Molecular dynamics simulations and instantaneous normal-mode analysis of the vibrational relaxation of the C-H stretching modes of N-methylacetamide-d in liquid deuterated water
2010-01-01 Bastida, A.; Soler, M. A.; Zuniga, J.; Requena, A.; Kalstein, A.; Fernandez-Alberti, S.
Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide i mode of N -methylacetamide-D in liquid deuterated water
2010-01-01 Bastida, Adolfo; SOLER BASTIDA, Miguel Angel; Zúñiga, J.; Requena, A.; Kalstein, A.; Fernandez-Alberti, S.
A method for analyzing the vibrational energy flow in biomolecules in solution
2011-01-01 Soler, M. A.; Bastida, A.; Farag, M. H.; Zuniga, J.; Requena, A.
Vibrational dynamics of polyatomic molecules in solution: Assignment, time evolution and mixing of instantaneous normal modes
2011-01-01 Kalstein, A.; Fernandez-Alberti, S.; Bastida, A.; Soler, M. A.; Farag, M. H.; Zuniga, J.; Requena, A.
Analysis of state-specific vibrations coupled to the unidirectional energy transfer in conjugated dendrimers
2012-01-01 Soler, M. A.; Roitberg, A. E.; Nelson, T.; Tretiak, S.; Fernandez-Alberti, S.
How Difficult Is It to Fold a Knotted Protein? In Silico Insights from Surface-Tethered Folding Experiments
2012-01-01 Soler, M. A.; Faisca, P. F. N.
Hybrid quantum/classical simulations of the vibrational relaxation of the amide i mode of N -methylacetamide in D2O solution
2012-01-01 Bastida, A.; Soler, M. A.; Zuniga, J.; Requena, A.; Kalstein, A.; Fernandez-Alberti, S.
Effects of Knots on Protein Folding Properties
2013-01-01 Soler, M. A.; Faisca, P. F. N.
Effects of knot type in the folding of topologically complex lattice proteins
2014-01-01 Soler, M. A.; Nunes, A.; Faisca, P. F. N.
Signature of nonadiabatic coupling in excited-state vibrational modes
2014-01-01 Soler, M. A.; Nelson, T.; Roitberg, A. E.; Tretiak, S.; Fernandez-Alberti, S.
Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations
2015-01-01 Fogolari, Federico; Corazza, Alessandra; Fortuna, Sara; Soler, Miguel Angel; Vanschouwen, Bryan; Brancolini, Giorgia; Corni, Stefano; Melacini, Giuseppe; Esposito, Gennaro
Steric confinement and enhanced local flexibility assist knotting in simple models of protein folding
2016-01-01 Soler, M. A.; Rey, A.; Faisca, P. F. N.
Conformational Changes of Trialanine in Water Induced by Vibrational Relaxation of the Amide i Mode
2016-01-01 Bastida, A.; Zuniga, J.; Requena, A.; Miguel, B.; Candela, M. E.; Soler, M. A.
Accurate estimation of the entropy of rotation-translation probability distributions
2016-01-01 Fogolari, Federico; DONGMO FOUMTHUIM, Cedrix Jurgal; Fortuna, Sara; Soler, Miguel A; Corazza, Alessandra; Esposito, Gennaro
Molecular dynamics simulations and docking enable to explore the biophysical factors controlling the yields of engineered nanobodies
2016-01-01 Soler, M. A.; De Marco, A.; Fortuna, S.
Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations
2017-01-01 Soler, M. A.; Zuniga, J.; Requena, A.; Bastida, A.
Computational design of cyclic peptides for the customized oriented immobilization of globular proteins
2017-01-01 SOLER BASTIDA, Miguel Angel; Rodriguez, Alex; Russo, Anna; Adedeji, Abimbola Feyisara; Dongmo Foumthuim, Cedrix J.; Cantarutti, Cristina; Ambrosetti, Elena; Casalis, Loredana; Corazza, Alessandra; Scoles, Giacinto; Marasco, Daniela; Laio, Alessandro; Fortuna, Sara
Influence of Linker Flexibility on the Binding Affinity of Bidentate Binders
2017-01-01 Soler, M. A.; Fortuna, S.
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