Manuel F. Ruiz-López

Publication Activity (10 Years)

Years Active: 1994-2022
Publications (10 Years): 3

Top Topics

Evolutionary Algorithm

Molecular Dynamics Simulations

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Volkan Findik, Betül Tuba Varinca Gerçik, Öykü Sinek, Safiye Sag Erdem, Manuel F. Ruiz-López
Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM: QM Computations. J. Chem. Inf. Model. 62 (24) (2022)
Marilia T. C. Martins-Costa, Manuel F. Ruiz-López
Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling. J. Comput. Chem. 38 (10) (2017)
Oleksandr Loboda, Francesca Ingrosso, Manuel F. Ruiz-López, Heribert Reis, Claude Millot
Dipole and quadrupole polarizabilities of the water molecule as a function of geometry. J. Comput. Chem. 37 (23) (2016)
Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque
Electrostatic component of solvation: Comparison of SCRF continuum models. J. Comput. Chem. 24 (3) (2003)
Jérôme Golebiowski, Véronique Lamare, Manuel F. Ruiz-López
Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional study. J. Comput. Chem. 23 (7) (2002)
Margarita Isabel Bernal-Uruchurtu, Marilia T. C. Martins-Costa, Claude Millot, Manuel F. Ruiz-López
Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case. J. Comput. Chem. 21 (7) (2000)
P. Aplincourt, Manuel F. Ruiz-López, Xavier Assfeld, F. Bohr
Structure of isolated and solvated peroxyl radicals. J. Comput. Chem. 20 (10) (1999)
Jesús Pitarch, Juan-Luis Pascual-Ahuir, Estanislao Silla, Iñaki Tuñón, Manuel F. Ruiz-López
Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods. J. Comput. Chem. 20 (13) (1999)
E. Del Río, Ramón López, María Isabel Menéndez Rodríguez, Tomás Luis Sordo, Manuel F. Ruiz-López
Theoretical study of ester enolate-imine condensation route to -lactams. J. Comput. Chem. 19 (16) (1998)
G.-S. Li, Bernard Maigret, Daniel Rinaldi, Manuel F. Ruiz-López
Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations. J. Comput. Chem. 19 (15) (1998)
Iñaki Tuñón, Manuel F. Ruiz-López, Daniel Rinaldi, Juan Bertrán
Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution. J. Comput. Chem. 17 (2) (1996)
Iñaki Tuñón, Marilia T. C. Martins-Costa, Claude Millot, Manuel F. Ruiz-López, Jean-Louis Rivail
A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water. J. Comput. Chem. 17 (1) (1996)
Xavier Assfeld, Manuel F. Ruiz-López, J. Gonzalez, Ramón López, José A. Sordo, Tomás L. Sordo Gonzalo
Theoretical Analysis of the Role of the Solvent on the Reaction on the Reaction Mechanismus: One-Step versus Two-Step Ketene-Imine Cycloaddition. J. Comput. Chem. 15 (5) (1994)