Spremljaj
Simone Marsili
Simone Marsili
CNIO
Preverjeni e-poštni naslov na cnio.es
Naslov
Navedeno
Navedeno
Leto
New advances in metadynamics
L Sutto, S Marsili, FL Gervasio
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (5), 771-779, 2012
1982012
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations
S Marsili, A Barducci, R Chelli, P Procacci, V Schettino
The Journal of Physical Chemistry B 110 (29), 14011-14013, 2006
1662006
From residue coevolution to protein conformational ensembles and functional dynamics
L Sutto, S Marsili, A Valencia, FL Gervasio
Proceedings of the National Academy of Sciences 112 (44), 13567-13572, 2015
1442015
ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level
S Marsili, GF Signorini, R Chelli, M Marchi, P Procacci
Journal of computational chemistry 31 (5), 1106-1116, 2010
1122010
Thermodynamics of stacking interactions in proteins
S Marsili, R Chelli, V Schettino, P Procacci
Physical Chemistry Chemical Physics 10 (19), 2673-2685, 2008
962008
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat
P Procacci, S Marsili, A Barducci, GF Signorini, R Chelli
The Journal of chemical physics 125 (16), 2006
832006
Large-scale conformational transitions and dimerization are encoded in the amino-acid sequences of Hsp70 chaperones
D Malinverni, S Marsili, A Barducci, P De Los Rios
PLoS computational biology 11 (6), e1004262, 2015
662015
Epigenomic co-localization and co-evolution reveal a key role for 5hmC as a communication hub in the chromatin network of ESCs
D Juan, J Perner, EC de Santa Pau, S Marsili, D Ochoa, HR Chung, ...
Cell reports 14 (5), 1246-1257, 2016
602016
Wiley Interdiscip
L Sutto, S Marsili, FL Gervasio
Rev.: Comput. Mol. Sci 2 (771), 10.1002, 2012
532012
Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulations
R Chelli, S Marsili, A Barducci, P Procacci
Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 75 (5 …, 2007
462007
Conservation of coevolving protein interfaces bridges prokaryote–eukaryote homologies in the twilight zone
J Rodriguez-Rivas, S Marsili, D Juan, A Valencia
Proceedings of the National Academy of Sciences 113 (52), 15018-15023, 2016
422016
Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators
R Chelli, S Marsili, P Procacci
Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 77 (3 …, 2008
362008
Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations
R Chelli, S Marsili, A Barducci, P Procacci
The Journal of chemical physics 127 (3), 2007
222007
New perspective on how and why immunophilin FK506-related ligands work
M Bizzarri, E Tenori, MR Martina, S Marsili, G Caminati, S Menichetti, ...
The Journal of Physical Chemistry Letters 2 (22), 2834-2839, 2011
212011
Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: a strategy based on the equations of motion
R Chelli, S Marsili, A Barducci, P Procacci
The Journal of chemical physics 126 (4), 2007
202007
Energy dissipation asymmetry in the non equilibrium folding/unfolding of the single molecule alanine decapeptide
P Procacci, S Marsili
Chemical Physics 375 (1), 8-15, 2010
182010
Free energy reconstruction in bidirectional force spectroscopy experiments: The effect of the device stiffness
S Marsili, P Procacci
The Journal of Physical Chemistry B 114 (7), 2509-2516, 2010
162010
Chemo-hormone therapy of non-well-differentiated endocrine tumours from different anatomic sites with cisplatinum, etoposide and slow release lanreotide formulation
P Correale, A Sciandivasci, C Intrivici, A Pascucci, MT Del Vecchio, ...
British journal of cancer 96 (9), 1343-1347, 2007
162007
Energy-driven undocking (edu-hrem) in solute tempering replica exchange simulations
P Procacci, M Bizzarri, S Marsili
Journal of Chemical Theory and Computation 10 (1), 439-450, 2014
152014
Intraligand Hydrophobic Interactions Rationalize Drug Affinities for Peptidyl− Prolyl Cis− Trans Isomerase Protein
M Bizzarri, S Marsili, P Procacci
The Journal of Physical Chemistry B 115 (19), 6193-6201, 2011
112011
Sistem trenutno ne more izvesti postopka. Poskusite znova pozneje.
Članki 1–20