Electronic and Atomic Protein Modeling (EAPM)

Primary tabs

Mostrando 121 - 150 resultados de 183

2013

QM and MM methods: Obtaining an electronic and atomic view of nature

2nd Congress of Computational Biology and Bioinformatics, Manizales, Colombia

V. Guallar
pyRMSD: a Python package for efficient pairwise RMSD matrix calculation and handling.

Bioinformatics (Oxford, England)

V. A. Gil, and V. Guallar
Electron transfer in proteins: theory, applications and future perspectives.

Physical chemistry chemical physics : PCCP

S. Saen-oon, M F. Lucas, and V. Guallar
In-silico assessment of protein-protein electron transfer. a case study: cytochrome c peroxidase--cytochrome c.

PLoS computational biology

F. H. Wallrapp, A. A. Voityuk, and V. Guallar
Single vs. multiple ligand pathways in globins: A computational view.

Biochimica et biophysica acta

F. M. Lucas, and V. Guallar
Formation of a tyrosine adduct involved in lignin degradation by Trametopsis cervina lignin peroxidase: a novel peroxidase activation mechanism.

The Biochemical journal

Y. Miki, R. Pogni, S. Acebes, F. Lucas, E. Fernández-Fueyo, M C. Baratto, M. I. Fernández, V. de Los Ríos, F. J. Ruiz-Dueñas, A. Sinicropi, R. Basosi, K. E. Hammel, V. Guallar, and A. T. Martínez
Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2.

Biochimica et biophysica acta

F. Spyrakis, F. Lucas, A. Bidon-Chanal, C. Viappiani, V. Guallar, and J. F. Luque
Tryptogalinin is a tick Kunitz serine protease inhibitor with a unique intrinsic disorder.

PloS one

J. J. Valdés, A. Schwarz, I. Cabeza de Vaca, E. Calvo, J. H. F. Pedra, V. Guallar, and M. Kotsyfakis
PELE web server: atomistic study of biomolecular systems at your fingertips.

Nucleic acids research

A. Madadkar-Sobhani, and V. Guallar
Molecular Interactions of Prodiginines with the BH3 Domain of Anti-Apoptotic Bcl-2 Family Members.

PloS one

A. Hosseini, M. Espona-Fiedler, V. Soto-Cerrato, R. Quesada, R. Pérez-Tomás, and V. Guallar
Direct observation of single DNA structural alterations at low forces with surface-enhanced Raman scattering.

Biophysical journal

S. Rao, S. Raj, B. Cossins, M. Marro, V. Guallar, and D. Petrov
Single vs. multiple ligand pathways in globins: A computational view.

Biochimica et biophysica acta

F. M. Lucas, and V. Guallar

2012

Cisplatin, still a long way to go

TACC-2012, Theory and Applications in Computational Chemistry. Pavia, Lombardia, Italy

F. M. Lucas
Dynamical mapping of Protein-Protein Interactions

Universitat de Barcelona

D. Masone
Ligand migration in Globins

International Conference on Oxygen Binding and Sensing Proteins (O2BiP), Parma, (Italy)

V. Guallar
PELE: Low Cost Protein-Ligand Dynamics and Induced Fit

Structural & Computational Chemistry, Discovery Congress Chemistry, Munich (Germany)

V. Guallar
Mapping ligand dynamics pathways in globin systems

II International BIC Symposium, University of Canterbury, ChristChurch, New Zealand

V. Guallar
DESMOND European hands-on workshop

2012
Using QM/MM Methods for the Exploration of Electron Transfer Pathways

Current Inorganic Chemistry

F. Lucas, D. Masone, S. Saen-oon, F. Wallrapp, and V. Guallar
Exploration of Protein Conformational Change with PELE and Meta-Dynamics

Journal of Chemical Theory and Computation

B. P. Cossins, A. Hosseini, and V. Guallar
Role of active site histidines in the two half-reactions of the aryl-alcohol oxidase catalytic cycle.

Biochemistry

A. Hernández-Ortega, F. Lucas, P. Ferreira, M. Medina, V. Guallar, and A. T. Martínez
Characterization of adenosine receptor in its native environment: insights from molecular dynamics simulations of palmitoylated/glycosylated, membrane-integrated human A(2B) adenosine receptor.

Journal of molecular modeling

A. Madadkar-Sobhani
Two tyrosyl radicals stabilize high oxidation States in cytochrome C oxidase for efficient energy conservation and proton translocation.

Journal of the American Chemical Society

M. A. Yu, T. Egawa, K. Shinzawa-Itoh, S. Yoshikawa, V. Guallar, S-R. Yeh, D. L. Rousseau, and G. J. Gerfen
An atomistic view on human hemoglobin carbon monoxide migration processes.

Biophysical journal

F. M. Lucas, and V. Guallar
Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax.

Biochemical pharmacology

M. Espona-Fiedler, V. Soto-Cerrato, A. Hosseini, J. M. Lizcano, V. Guallar, R. Quesada, T. Gao, and R. Pérez-Tomás
Stereoselective Hydride Transfer by Aryl-Alcohol Oxidase, a Member of the GMC Superfamily.

Chembiochem : a European journal of chemical biology

A. Hernández-Ortega, P. Ferreira, P. Merino, M. Medina, V. Guallar, and A. T. Martínez

2011

Mixed Quantum and classical simulation techniques for zapping eletron transfer in proteins

Universitat Pompeu Fabra

F. Wallrap
Induced Fit Modelling with Monte Carlo techniques: protein Energy Landscape Exploration

11th Structure based Drug design (SBDD), Boston (USA)

V. Guallar
Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase.

The Biochemical journal

A. Hernández-Ortega, K. Borrelli, P. Ferreira, M. Medina, A. T. Martínez, and V. Guallar
Regulation of electron and proton transfer by the protein matrix of cytochrome c oxidase.

The journal of physical chemistry. B

V. Daskalakis, S. C. Farantos, V. Guallar, and C. Varotsis

Páginas