Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Bonet J, Caltabiano G, Khan AK, Johnston MA, Corbí C, Gomez A, Rovira X, Teyra J; Villa-Freixa J. The Role of Residue Stability in Transient Protein-Protein Interactions involved in Enzymatic Phosphate Hydrolysis. A computational Study. Proteins, 2006; 63: 65–77. PMID: 16374872 . DOI: 10.1002/prot.20791.

2006

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biophysics

Serrano M, De Fabritiis G, Espanol P, Coveney PV, A stochastic Trotter integration scheme for dissipative particle dynamics. Math. Comput. Simul. 72, 190 (2006). DOI: 10.1016/j.matcom.2006.05.019.

2006

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biophysics

De Fabritiis G, Serrano M, Espanol P, Coveney PV. Efficient numerical integrators for stochastic models. Physica A 361, 429 (2006). DOI: 10.1016/j.physa.2005.06.090.

2006

Other - Computational Biochemistry and Biophysics > Computational Biophysics

De Fabritiis G, Delgado-Buscalioni R, Coveney PV, Modelling the mesoscale with molecular specificity. Phys. Rev. Lett. 97, 134501 (2006).

2006

Other - Computational Biochemistry and Biophysics > Computational Biophysics

Coveney PV, De Fabritiis G, Harvey M, Pickles S, Porter A, Coupling applications on distributed resources, Comp. Phys. Commun. 175, 389 (2006).

2006

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Johnston MA, Fernandez-Galvan I, Villa-Freixa J. Framework-based design of a new all-purpose molecular simulation application: The Adun Simulator. J Comput Chem, 2005; 26 (15): 1647-59. PMID: 16175583 . DOI: 10.1002/jcc.20312.

2005

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biophysics

Delgado-Buscalioni R, De Fabritiis G, Coveney PV. Determination of the chemical potential using energy biased sampling. J. Chem. Phys, 2005; 123, 054105. PMID: 16108629 . DOI: 10.1063/1.2000244.

2005

Book chapters - Computational Biochemistry and Biophysics > Computational Biochemistry

Warshel, A, Olsson, MHM, and Villà-Freixa. Computer Simulations of Isotope Effects in Enzyme Catalysis. In: Isotope effects in chemistry and biology, edited by Kohen A. & Limbach H.H.. CRC Press, London, pages 621-644

2005

PhD Thesis - Integrative Biomedical Informatics - Computational Biochemistry and Biophysics > Computational Biochemistry

Fontaine F. Development and Applications of New 3D Molecular Descriptors. Universitat Pompeu Fabra. Director: Villa-Freixa J, Sanz F. 2005

2005

Original articles in indexed journals - Integrative Biomedical Informatics - Computational Biochemistry and Biophysics > Computational Biochemistry

Barbany M, Gutierrez-de-Teran H, Sanz F, Villa-Freixa J. Towards a MIP-based alignment and docking in computer-aided drug design. Proteins, 2004; 56: 585-94

2004