Ramon Crehuet Simón
Biography
|
I am interested in simulations of protein dynamics and the integration of experimental and computational data. |
Profile
| Institution | IQAC |
| Position | Research Scientist (Investigador Científico), IQAC-CSIC |
| Home page | http://www.iqac.csic.es/qtc |
| Contact email | ramon.crehuet@iqac.csic.es |
| ORCID | 0000-0002-6687-382X |
BCB Hub
Projects, networks, transfer & teaching
Teaching
Master programs
- MSc in Bioinformatics - Universitat Autònoma de Barcelona - https://www.uab.cat/web/estudiar/la-oferta-de-masteres-oficiales/informacion-general/bioinformatica-/-bioinformatics-1096480309770.html?param1=1327908905033 (BCB coordinator)
- MSc in Omics Data Analysis - Universitat de Vic - Universitat Central de Catalunya - https://www.uvic.cat/es/master-universitario/analisis-de-datos-omicos--omics-data-analysis (BCB coordinator)
- MSc in Bioinformatics and Biostatistics - Universitat Oberta de Catalunya - https://www.uoc.edu/es/estudios/masters/master-universitario-bioinformatica-bioestadistica (BCB coordinator)
- MSc in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry - Universitat de Barcelona and Universitat Politècnica de Catalunya - https://web.ub.edu/web/estudis/w/masteruniversitari-md308 (BCB coordinator)
Publications 48 entries
- NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins Software · 14 May 2026
- Author Correction: Mechanism of human Lig1 regulation by PCNA in Okazaki fragment sealing Article · 11 Jan 2023
- Mechanism of human Lig1 regulation by PCNA in Okazaki fragment sealing Article · 20 Dec 2022
- Mg2+-dependent conformational equilibria in CorA and an integrated view on transport regulation Article · 7 Feb 2022
- Accurate model of liquid–liquid phase behavior of intrinsically disordered proteins from optimization of single-chain properties Article · 29 Oct 2021
View all (43 more)
- Identification of a Catalytic Nucleophile-Activating Network in the endo - α -N- Acetylgalactosaminidase of Family GH101 Article · 25 Oct 2021
- Effect of the Water Model in Simulations of Protein–Protein Recognition and Association Article · 6 Jan 2021
- DEER-PREdict: Software for Efficient Calculation of Spin-Labeling EPR and NMR Data from Conformational Ensembles Preprint · 10 Aug 2020
- Two-step reaction mechanism reveals new antioxidant capability of cysteine disulfides against hydroxyl radical attack Article · 17 Jul 2020
- Cryo-EM structure of Pol κ−DNA−PCNA holoenzyme and implications for polymerase switching in DNA lesion bypass Preprint · 10 Jul 2020
- Bayesian-Maximum-Entropy Reweighting of IDP Ensembles Based on NMR Chemical Shifts Article · 17 Sep 2019
- Computing, analyzing and comparing the radius of gyration and hydrodynamic radius in conformational ensembles of intrinsically disordered proteins Preprint · 21 Jun 2019
- Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor Article · 2 May 2019
- The gas phase oxidation of HCOOH by Cl and NH 2 radicals. Proton coupled electron transfer versus hydrogen atom transfer Article · 11 Jan 2019
- p15PAF binding to PCNA modulates the DNA sliding surface Article · 8 Aug 2018
- Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer Article · 2018
- Exploring PAZ/3′-overhang interaction to improve siRNA specificity. A combined experimental and modeling study Article · 2018
- Structural basis of human PCNA sliding on DNA Article · 10 Jan 2017
- The atmospheric oxidation of CH 3 OOH by the OH radical: the effect of water vapor Article · 2017
- Disentangling polydispersity in the PCNA−p15PAF complex, a disordered, transient and multivalent macromolecular assembly Article · 29 Nov 2016
- The Stability of α‐Hydroperoxyalkyl Radicals Article · 3 Nov 2016
- Synthesis, Functional Assays, Electrophysiological Activity, and Field Tests of Pheromone Antagonists of the Tomato Leafminer, Tuta absoluta Article · 27 Apr 2016
- 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 Article · 10 Sep 2015
- Enzymatic Minimum Free Energy Path Calculations Using Swarms of Trajectories Article · 17 Oct 2014
- Application of the maximum entropy principle to determine ensembles of intrinsically disordered proteins from residual dipolar couplings Article · 2014
- SS-map Article · Jan 2013
- Correlation between Photophysical Parameters and Gold–Gold Distances in Gold(I) (4-Pyridyl)ethynyl Complexes Article · 28 Jun 2012
- Redesign of the Phosphate Binding Site of L ‐Rhamnulose‐ 1‐Phosphate Aldolase towards a Dihydroxyacetone Dependent Aldolase Article · 10 Jan 2011
- The reaction between HO and (H2O) n (n = 1, 3) clusters: reaction mechanisms and tunneling effects Article · 30 Sep 2010
- A new tripodal poly-imine indole-containing ligand: Synthesis, complexation, spectroscopic and theoretical studies Article · Jun 2009
- A Bohmian total potential view to quantum effects. II: decay of temporarily trapped states Article · 6 Mar 2009
- Protein Flexibility and Metal Coordination Changes in DHAP‐Dependent Aldolases Article · 20 Jan 2009
- Studies on the Toxic Oil Syndrome: proposal of a mechanism for the thermal conversion of 3-N-phenylamino-1,2-propanediol esters into anilides under deodorisation conditions Article · Jan 2009
- Neutral Gold(I) Metallosupramolecular Compounds: Synthesis and Characterization, Photophysical Properties, and Density Functional Theory Studies Article · 26 Apr 2008
- A dynamic view of enzyme catalysis Article · 6 Mar 2008
- Applications of analytic and geometry concepts of the theory of Calculus of Variations to the Intrinsic Reaction Coordinate model Article · 10 Oct 2007
- Can the MaxFlux algorithm describe bifurcating paths? Article · 16 Jun 2007
- A Transition Path Sampling Study of the Reaction Catalyzed by the Enzyme Chorismate Mutase Article · 1 May 2007
- Influence of N-amino protecting group on aldolase-catalyzed aldol additions of dihydroxyacetone phosphate to amino aldehydes Article · Mar 2006
- An implementation of the nudged elastic band algorithm and application to the reaction mechanism of HGXPRTase from Plasmodium falciparum Article · Oct 2005
- A temperature-dependent nudged-elastic-band algorithm Article · 1 Jun 2003
- Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with Ethylene: A New Reaction Mechanism Article · 21 Mar 2002
- A new look at the reduced-gradient-following path Article · 1 Mar 2002
- The ozone–acetylene reaction: concerted or non-concerted reaction mechanism? A quantum chemical investigation Article · Oct 2001
- The Ozonolysis of AcetyleneA Quantum Chemical Investigation Article · 1 Jun 2001
- 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 Article · 18 May 2001
- Quantum Chemical Reactivity: Beyond the Study of Small Molecules Book / chapter · 2001
- On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states Article · 2001