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Results 81 - 90 of about 90

Original articles in indexed journals - Computational Biochemistry - Computational Science

de Fabritiis G, Coveney PV, VillĂ -Freixa, J.Energetics of K+ permeability through Gramicidin A by forward-reverse steered molecular dynamics.Proteins: Structure, Function and Bioinformatics 2008 Oct;73(1):185-94.

. PMID: 18412256 .

2008

Original articles in indexed journals - Computational Science

De Fabritiis G, Geroult S, Coveney PV, Waksman G. Insights from the energetics of water binding at the domain-ligand interface of the Src SH2 domain. Proteins 2008. 72;1290. PMID: 18384045 . DOI: 10.1002/prot.22027.

2008

Original articles in indexed journals - Computational Science

de Fabritiis G. Performance of the Cell processor for biomolecular simulations. Comp Phys Commun 2007; 176(11): 660-4 DOI: 10.1016/j.cpc.2007.02.107.

2007

Original articles in indexed journals - Computational Science

Giupponi G, de Fabritiis G, Coveney PV. Hybrid method coupling fluctuating hydrodynamics and molecular dynamics for the simulation of macromolecules. J Chem Phys 2007; 126(15): 145903/1-9. PMID: 17461663 . DOI: 10.1063/1.2720385.

2007

Original articles in indexed journals - Computational Biochemistry - Computational Science

de Fabritiis G, Villa-Freixa J, Coveney PV. Multiscale modelling of permeation through membrane channels using pregenerated molecular dynamics trajectories. Int J Mod Phys C, 2007; 20(19): 1-9

2007

Original articles in indexed journals - Computational Science

Giupponi G, De Fabritiis G, Coveney PV, A coupled molecular-continuum hybrid model for the simulation of macromolecular dynamics, Int. J. Mod. Phys. C, 18, 520 (2007)

2007

Original articles in indexed journals - Computational Science

Lloyd S, Gavaghan D, Simpson A, Mascord M, Seneurine C,  Williams G, Pitt-Francis J, Boyd D, Randal DM, Sastry L, Nagella S, Weeks K, Fowler R, Hanlon D, Handley J, De Fabritiis G, Integrative Biology: The Challenges of Developing a Collaborative Research Environment for Heart and Cancer Modelling, Future Generation Computer Systems, 23, 457-465 (2007) DOI: 10.1016/j.future.2006.07.002.

2007

Original articles in indexed journals - Computational Science

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 Science

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

Original articles in indexed journals - Computational Science

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



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