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List of works by Ramon Crehuet

A dynamic view of enzyme catalysis

scientific article published on 6 March 2008

A new tripodal poly-imine indole-containing ligand: Synthesis, complexation, spectroscopic and theoretical studies

A transition path sampling study of the reaction catalyzed by the enzyme chorismate mutase

scientific article published on 03 May 2007

Accurate model of liquid–liquid phase behavior of intrinsically disordered proteins from optimization of single-chain properties

scientific article published in 2021

An implementation of the nudged elastic band algorithm and application to the reaction mechanism of HGXPRTase from Plasmodium falciparum

scientific article published on 13 June 2005

Application of the maximum entropy principle to determine ensembles of intrinsically disordered proteins from residual dipolar couplings

scientific article

Bayesian-Maximum-Entropy Reweighting of IDP Ensembles Based on NMR Chemical Shifts

scientific article published in 2019

Changes in dynamics upon oligomerization regulate substrate binding and allostery in amino acid kinase family members

scientific article

Conformational compression and barrier height heterogeneity in the N-acetylglutamate kinase

scientific article published on 13 November 2013

Correlation between Photophysical Parameters and Gold–Gold Distances in Gold(I) (4-Pyridyl)ethynyl Complexes

scientific article published on 28 June 2012

Crowding induces differences in the diffusion of thermophilic and mesophilic proteins: a new look at neutron scattering results.

scientific article published on December 2011

Description of pentacoordinated phosphorus under an external electric field: which basis sets and semi-empirical methods are needed?

scientific article published on 07 March 2008

Dynamic Fingerprints of Protein Thermostability Revealed by Long Molecular Dynamics

scientific article published on 13 February 2012

Effect of the Water Model in Simulations of Protein-Protein Recognition and Association

scientific article published on 06 January 2021

Enzymatic minimum free energy path calculations using swarms of trajectories

scientific article published on 17 October 2014

Exploring PAZ/3'-overhang interaction to improve siRNA specificity. A combined experimental and modeling study.

scientific article

Inductive and External Electric Field Effects in Pentacoordinated Phosphorus Compounds

scientific article published on 01 January 2008

Influence of N-amino protecting group on aldolase-catalyzed aldol additions of dihydroxyacetone phosphate to amino aldehydes

scientific article published in March 2006

Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations

scientific article published on 31 August 2015

Neutral gold(I) metallosupramolecular compounds: synthesis and characterization, photophysical properties, and density functional theory studies.

scientific article published on 26 April 2008

On the conservation of the slow conformational dynamics within the amino acid kinase family: NAGK the paradigm

scientific article

Pentacoordinated phosphorus revisited by high-level QM/MM calculations.

scientific article published on August 2010

Protein flexibility and metal coordination changes in DHAP-dependent aldolases

scientific article

Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer.

scientific article

Redesign of the Phosphate Binding Site of L-Rhamnulose- 1-Phosphate Aldolase towards a Dihydroxyacetone Dependent Aldolase

scientific article published on 10 January 2011

SS-map: Visualizing cooperative secondary structure elements in protein ensembles

scientific article

Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor

scientific article published on 02 May 2019

Structural basis of human PCNA sliding on DNA.

scientific article

Synthesis, Functional Assays, Electrophysiological Activity, and Field Tests of Pheromone Antagonists of the Tomato Leafminer, Tuta absoluta.

scientific article published on 18 April 2016

The Stability of α-Hydroperoxyalkyl Radicals.

scientific article published on 3 November 2016

The atmospheric oxidation of CH3OOH by the OH radical: the effect of water vapor.

scientific article

Tropospheric formation of hydroxymethyl hydroperoxide, formic acid, H2O2, and OH from carbonyl oxide in the presence of water vapor: a theoretical study of the reaction mechanism

scientific article published in May 2001

Two-step reaction mechanism reveals new antioxidant capability of cysteine disulfides against hydroxyl radical attack

scientific article published on 17 July 2020

p15PAF binding to PCNA modulates the DNA sliding surface

scientific article published on 01 October 2018

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