Manuel F. Ruiz-López - researchr alias

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Viewing Publication 1 - 13 from 13

2022

Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM: QM ComputationsVolkan Findik, Betül Tuba Varinca Gerçik, Öykü Sinek, Safiye Sag Erdem, Manuel F. Ruiz-López. jcisd, 62(24):6775-6787, 2022. [doi]

2017

Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail samplingMarilia T. C. Martins-Costa, Manuel F. Ruiz-López. jcc, 38(10):659-668, 2017. [doi]

2016

Dipole and quadrupole polarizabilities of the water molecule as a function of geometryOleksandr Loboda, Francesca Ingrosso, Manuel F. Ruiz-López, Heribert Reis, Claude Millot. jcc, 37(23):2125-2132, 2016. [doi]

2003

Electrostatic component of solvation: Comparison of SCRF continuum modelsCarles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque. jcc, 24(3):284-297, 2003. [doi]

2002

Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional studyJérôme Golebiowski, Véronique Lamare, Manuel F. Ruiz-López. jcc, 23(7):724-731, 2002. [doi]

2000

Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test caseMargarita Isabel Bernal-Uruchurtu, Marilia T. C. Martins-Costa, Claude Millot, Manuel F. Ruiz-López. jcc, 21(7):572-581, 2000. [doi]

1999

Structure of isolated and solvated peroxyl radicalsP. Aplincourt, Manuel F. Ruiz-López, Xavier Assfeld, F. Bohr. jcc, 20(10):1039-1048, 1999. [doi]

Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methodsJesús Pitarch, Juan-Luis Pascual-Ahuir, Estanislao Silla, Iñaki Tuñón, Manuel F. Ruiz-López. jcc, 20(13):1401-1411, 1999. [doi]

1998

Influence of environment on proton-transfer mechanisms in model triads from theoretical calculationsG.-S. Li, Bernard Maigret, Daniel Rinaldi, Manuel F. Ruiz-López. jcc, 19(15):1675-1688, 1998. [doi]

Theoretical study of ester enolate-imine condensation route to -lactamsE. Del Río, Ramón López, María Isabel Menéndez Rodríguez, Tomás Luis Sordo, Manuel F. Ruiz-López. jcc, 19(16):1826-1833, 1998. [doi]

1996

A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid waterIñaki Tuñón, Marilia T. C. Martins-Costa, Claude Millot, Manuel F. Ruiz-López, Jean-Louis Rivail. jcc, 17(1):19-29, 1996. [doi]

Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solutionIñaki Tuñón, Manuel F. Ruiz-López, Daniel Rinaldi, Juan Bertrán. jcc, 17(2):148-155, 1996. [doi]

1994

Theoretical Analysis of the Role of the Solvent on the Reaction on the Reaction Mechanismus: One-Step versus Two-Step Ketene-Imine CycloadditionXavier Assfeld, Manuel F. Ruiz-López, J. Gonzalez, Ramón López, José A. Sordo, Tomás L. Sordo Gonzalo. jcc, 15(5):479-487, 1994.

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