Publications

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2012

BioNMR http://mmb.irbbarcelona.org/BioNMR2012
Adjoint-based nonlinear optimization of complex systems governed by PDEs using HPC techniques: implementation issues and examples

3rd Conference on Optimization Methods and Software, Crete, Greece

O. Peredo, M. Vázquez, and G.. Houzeaux
Multiple-Point Geostatistical Simulation Based on Genetic Algorithms Implemented in a Shared-Memory Supercomputer

Geostatistics Oslo 2012

O. Peredo, and J. M. Ortiz
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
A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules

J. Chem. Theory Comput

F. Forti, C. N. Cavasotto, M. Orozco, X. Barril, and J. F. Luque
Application of Drug-Perturbed Essential Dynamics/Molecular Dynamics (ED/MD) to Virtual Screening and Rational Drug Design

J. Chem. Theory Comput.

R. Chaudhuri, C. Anthony Laughton, O. Carrillo, and M. Orozco
Small Molecule Docking from Theoretical Structural Models

Computational Modeling of Biological Systems Biological and Medical Physics, Biomedical Engineering

E. MariaNovoa, L R. de Pouplana, and M. Orozco
Fast Atomistic Molecular Dynamics Simulations from Essential Dynamics Samplings

J. Chem. Theory Comput.

O. Carrillo, C. A. Laughton, and M. Orozco
Geometry, Dynamics, and Electronic Structure of DNA–Carbon Nanotube Hybrids

J. Phys. Chem. C

N. Utz, T. Meyer, G. Rink, M. Orozco, and T. Koslowski
Parallel Algorithms for solving Systems of Linear Algebraic Equations through approximate Monte Carlo Matrix Inverse

7th International Conference on Parallel Matrix Algorithms and Applications

J. Strassburg, and V. Alexandrov

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