Publications

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2014

Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations

Journal of Chemical Theory and Computation

R. Takahashi, V. A. Gil, and V. Guallar
Atomic Picture of Ligand Migration in Toluene 4-Monooxygenase

The Journal of Physical Chemistry B

A. Hosseini, M. Brouk, M F. Lucas, F. Glaser, A. Fishman, and V. Guallar
Differential Control of Heme Reactivity in Alpha and Beta Subunits of Hemoglobin: A Combined Raman Spectroscopic and Computational Study

Journal of the American Chemical Society

E. M. Jones, E. Monza, G. Balakrishnan, G. C. Blouin, P. J. Mak, Q. Zhu, J. R. Kincaid, V. Guallar, and T. G. Spiro
pyProCT: Automated Cluster Analysis for Structural Bioinformatics

Journal of Chemical Theory and Computation

V. AlejandroGil, and V. Guallar
Developing Full Waveform Inversion Using HPC Frameworks: BSIT

EAGE Workshop on High Performance Computing for Upstream, 7th-10th September, Crete, Greece

M. Hanzich, J. Kormann, J E. Rodriguez, J. de la Puente, and J M.. Cela
Lossy Data Compression with DCT Transforms

EAGE Workshop on High Performance Computing for Upstream, 7th-10th September, Crete, Greece

F. Rubio, M. Hanzich, J. de la Puente, and N. Gutierrez
Retrieving Elastic Parameters from Short Offset Geometry Acquisition

76th EAGE Conference & Exhibition, Expanded Abstract

J. Kormann, J E. Rodriguez, N. Gutierrez, J. de la Puente, M. Hanzich, and J M.. Cela
CSEM monitoring of a CO2 reservoir imaged by MT

76th EAGE Conference & Exhibition - Workshops

V. Puzyrev, P. Queralt, J. Ledo, E. Vilamajó, A. Marcuello, J. de la Puente, and J M.. Cela
Finite-Difference Staggered Grids in GPUs for Anisotropic Elastic Wave Propagation Simulation

Computers and Geosciences

F. Rubio, M. Hanzich, A. Farrès, J. de la Puente, and J M.. Cela
3D Viscoelastic Anisotropic Seismic Modelling with High-Order Mimetic Finite Differences

International Conference on Spectral and High Order Methods (ICOSAHOM). June 23nd-27th, Salt Lake City, USA

M. Ferrer, J. de la Puente, and J. E. Castillo

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