Xabier Lopez

San Sebastian, PV 20018, Spain

Last Updated: 09/26/2026

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Found 73 publications

MartiniSurf: Automated Simulations of Surface-Immobilized Biomolecular Systems with Martini.

MartiniSurf: Automated Simulations of Surface-Immobilized Biomolecular Systems with Martini.

Journal: Journal of chemical information and modeling

Published: June 16, 2026

Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations.

Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations.

Journal: The journal of physical chemistry letters

Published: February 09, 2026

Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates.

Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates.

Journal: eLife

Published: December 04, 2025

Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks.

Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks.

Journal: Journal of chemical information and modeling

Published: November 22, 2025

Molecular determinants of arginine versus lysine cation-π interactions in biomolecular condensates.

Molecular determinants of arginine versus lysine cation-π interactions in biomolecular condensates.

Journal: Communications chemistry

Published: October 16, 2025

Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT.

Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT.

Journal: Journal of chemical information and modeling

Published: September 17, 2025

Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron-phonon coupling, and electron-electron correlation. An application to NMR-based chiral discrimination.

Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron-phonon coupling, and electron-electron correlation. An application to NMR-based chiral discrimination.

Journal: The Journal of chemical physics

Published: March 27, 2025

Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations.

Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations.

Journal: The journal of physical chemistry letters

Published: November 28, 2024

How many distinct and reliable multireference diagnostics are there?

How many distinct and reliable multireference diagnostics are there?

Journal: The Journal of chemical physics

Published: November 26, 2024

New platinum derivatives selectively cause double-strand DNA breaks and death in naïve and cisplatin-resistant cholangiocarcinomas.

New platinum derivatives selectively cause double-strand DNA breaks and death in naïve and cisplatin-resistant cholangiocarcinomas.

Journal: Journal of hepatology

Published: October 11, 2024

Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations.

Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations.

Journal: Journal of inorganic biochemistry

Published: September 26, 2024

Metabolites from Marine Macroorganisms of the Red Sea Acting as Promoters or Inhibitors of Amylin Aggregation.

Metabolites from Marine Macroorganisms of the Red Sea Acting as Promoters or Inhibitors of Amylin Aggregation.

Journal: Biomolecules

Published: June 15, 2024

Showing 1-12 of 73

Last Updated: 09/26/2026