molecular dynamics simulation
Molecular dynamics simulations of the tensile and melting behaviours of silicon nanowires
... nanowires Molecular dynamics Tension Melting behaviour abstract The tensile and melting behaviours of single crystalline silicon nanowires (SiNWs) are studied using molecular dynamics simulations. ... Molecular dynamics simulations of the tensile and melting behaviours of silicon nanowires Yuhang Jing à , ... and thermodynamical properties of nanowires are still unattainable to su...
Ngày tải lên: 16/03/2014, 15:18
Báo cáo khoa học: Characterization of the molten globule state of retinol-binding protein using a molecular dynamics simulation approach ppt
... human alpha-lactalbumin by molecular dynamics simulation. J Mol Biol 306, 329–347. 31 Marchi M & Ballone P (1999) Adiabatic bias molecular dynamics: a method to navigate the conformational space of complex molecular ... employed. Following this, a 6 ns simulation was performed using biased molecular dynamics, with a perturbation increasing the protein radius of gyration. D...
Ngày tải lên: 16/03/2014, 23:20
Báo cáo "A new formulation for fast calculation of far field force in molecular dynamics simulations " ppt
... far-field force of fast multipole method (FMM)in molecular dynamics simulations. FMM is a linear algorithm to calculate force for molecular dynamics simulations. GRAPE is a special-purpose computer dedicated ... Mathematics - Physics 23 (2007) 1-8 A new formulation for fast calculation of far field force in molecular dynamics simulations Nguyen Hai Chau ∗ Department of Infomation...
Ngày tải lên: 22/03/2014, 11:20
Tài liệu Báo cáo khoa học: Perturbation of membranes by the amyloid b-peptide – a molecular dynamics study pptx
... (1-42) peptide and phospholipid bilayers: a molecular dynamics study. Biophys J 96, 785–797. 27 Tieleman DP & Berendsen HJC (1996) Molecular dynamics simulations of a fully hydrated dipal- mitoylphosphatidylcholine ... & Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81, 3684– 3690. 47 Berger O, Edholm O & Ja ¨ hnig F (1997) Molecular...
Ngày tải lên: 18/02/2014, 08:20
Tài liệu Báo cáo khoa học: Analysis of the molecular dynamics of medaka nuage proteins by fluorescence correlation spectroscopy and fluorescence recovery after photobleaching doc
... Tanaka 2 and Masataka Kinjo 1 1 Laboratory of Molecular Cell Dynamics, Faculty of Advanced Life Science, Hokkaido University, Sapporo, Japan 2 Laboratory of Molecular Genetics for Reproduction, National ... Analysis of the molecular dynamics of medaka nuage proteins by fluorescence correlation spectroscopy and fluorescence recovery ... photobleaching; medaka; primordial germ cell; vasa...
Ngày tải lên: 18/02/2014, 16:20
Tài liệu Báo cáo khoa học: Influence of modulated structural dynamics on the kinetics of a-chymotrypsin catalysis Insights through chemical glycosylation, molecular dynamics and domain motion analysis pptx
... p-nitroanilide (pNA) substrate. Glycoconjugate modelling and molecular dynamics simulations For all molecular modelling and molecular dynamics (MD) simulation experiments the yasara suite of programs (YASARA ... directly influenced by the changes in protein structural dynamics. Molecular modelling of the a-CT glycoconjugates coupled with molecular dynamics simulations and do...
Ngày tải lên: 19/02/2014, 05:20
Báo cáo khoa học: NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and its antagonist Structural implications for the MHC II (I-Au)–peptide complex from docking calculations ppt
... J. Biochem. 271) Ó FEBS 2004 Molecular dynamics (MD) simulations Simulations were performed with GROMACS 3.1 [48,49], using the GROMOS 96 43A1 f orce field [50]. The simulations were run for 10 ... field me tho d for molecular dynamics simu - lations. J. Ch em. Phys. 102, 5451–5459. 57. Hubbard, S.J., Thornton, J.M. NACCESS: Computer Program. Department of Biochemistry and Molecular B...
Ngày tải lên: 07/03/2014, 16:20
Báo cáo khoa học: Molecular dynamics structures of peptide nucleic acidÆDNA hybrid in the wild-type and mutated alleles of Ki-ras proto-oncogene ppt
... Chem Soc 120, 619–631. 37 Soliva R, Sherer E, Luque FJ, Laughton CA & Orozco M (2000) Molecular dynamics simulations of PNAÆ Effect of A .C mismatch in PNAÆDNA and DNA duplexes T. Rathinavelan ... with constraints: Molecular dynamics of n-alkanes. J Comp Phys 23, 327–341. 64 Simmerling C, Elber R & Zhang J (1995) MOIL-View – A program for visualization of structure and dynami...
Ngày tải lên: 07/03/2014, 21:20
Báo cáo khoa học: Molecular dynamics of the DNA-binding domain of the papillomavirus E2 transcriptional regulator uncover differential properties for DNA target accommodation pdf
... 10089–10092. 37 Cheatham TE, Miller JL, Fox T, Darden TA & Kolman PA (1995) Molecular dynamics simulation on solvated biomolecular systems: the particle mesh Ewald method leads to stable trajectories ... its dimeric DNA-binding domain. In this work, we performed molecular dynamics simulations in order to gain insights into the structural dynamics of the DNA-binding domains of...
Ngày tải lên: 16/03/2014, 10:20
Report Of The Committee On Proposal Evaluation For Allocation Of Supercomputing Time For The Study Of Molecular Dynamics pptx
... Supercomputing Time for the Study of Molecular Dynamics: Second Round Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics; National Research Council ... Time for the Study of Molecular Dynamics, Second Round. The committee evaluated submissions received in response to a Request for Proposals (RFP) for Biomolecular Simula...
Ngày tải lên: 16/03/2014, 15:20
- molecular dynamics simulation of proteins two models of anharmonic dynamics
- molecular dynamics simulation studies of coupled protein and water dynamics
- pseudocode for the molecular dynamics example
- ordering of tasks in molecular dynamics problem
- pseudocode for the nonbonded computation in a typical molecular dynamics code
- pseudocode for an spmd molecular dynamics program using mpi