kw.\*:("Método dinámico molecular")
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Conformational Study of GSH and GSSG Using Constant-pH Molecular Dynamics SimulationsVILA-VICOSA, Diogo; TEIXEIRA, Vitor H; SANTOS, Hugo A. F et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 25, pp 7508-7518, issn 1520-6106, 11 p.Article
D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypesWU, Yan-Bo; YAN DUAN; GANG LU et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 43, pp 14760-14763, issn 1463-9076, 4 p.Article
Self-Diffusivity Estimation by Molecular DynamicsGEREK, Z. Nevin; ELLIOTT, J. Richard.Industrial & engineering chemistry research. 2010, Vol 49, Num 7, pp 3411-3423, issn 0888-5885, 13 p.Article
Computing aspects of molecular dynamics simulationSUMNESH GUPTA.Computer physics communications. 1992, Vol 70, Num 2, pp 243-270, issn 0010-4655Article
The darken relation for multicomponent diffusion in liquid mixtures of linear alkanes : An investigation using molecular dynamics (MD) simulationsKRISHNA, R; VAN BATEN, J. M.Industrial & engineering chemistry research. 2005, Vol 44, Num 17, pp 6939-6947, issn 0888-5885, 9 p.Article
Thermal Isomerization of the Chromoprotein asFP595 and Its Kindling Mutant A143G: QM/MM Molecular Dynamics SimulationsMIRONOV, Vladimir A; KHRENOVA, Maria G; GRIGORENKO, Bella L et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 43, pp 13507-13514, issn 1520-6106, 8 p.Article
Non-Maxwell distributions in equilibrated fluids. IIIZHU, S. B; LEE, J; ROBINSON, G. W et al.Chemical physics letters. 1990, Vol 170, Num 4, pp 368-372, issn 0009-2614, 5 p.Article
Thermal Unfolding of a Double-Domain Protein: Molecular Dynamics Simulation of RhodaneseYING REN; JIAN GAO; WEI GE et al.Industrial & engineering chemistry research. 2009, Vol 48, Num 19, pp 8865-8871, issn 0888-5885, 7 p.Conference Paper
Amorphisation du cœur d'une disinclinaisonMIKHAJLIN, A. I; ROMANOV, A. E.Fizika tverdogo tela. 1986, Vol 28, Num 2, pp 601-603, issn 0367-3294Article
Particle simulation methodsBRACKBILL, J. U; EASTWOOD, J. W.Computer physics communications. 1995, Vol 87, Num 1-2, issn 0010-4655, 294 p.Serial Issue
Ion solvation in water clustersPERERA, L; BERKOWITZ, M. L.Zeitschrift für Physik. D, atoms, molecules and clusters. 1993, Vol 26, Num 1-4, pp 166-168, issn 0178-7683Conference Paper
Adsorption of Proteins onto Ion-Exchange Chromatographic Media: A Molecular Dynamics StudyJUAN LIANG; FIEG, Georg; KEIL, Frerich J et al.Industrial & engineering chemistry research. 2012, Vol 51, Num 49, pp 16049-16058, issn 0888-5885, 10 p.Article
Dynamique moléculaire et canaux ioniques = Molecular dynamics and ionic channelsCROUZY, S.Journal de physique. IV. 2005, Vol 130, pp 179-191, issn 1155-4339, 13 p.Conference Paper
Molecular dynamics algorithm for condensed systems with multiple time scalesTUCKERMAN, M. E; MARTYNA, G. J; BERNE, B. J et al.The Journal of chemical physics. 1990, Vol 93, Num 2, pp 1287-1291, issn 0021-9606Article
Exploring the Diffusion of Molecular Oxygen in the Red Fluorescent Protein mCherry Using Explicit Oxygen Molecular Dynamics SimulationsREGMI, Chola K; BHANDARI, Yuba R; GERSTMAN, Bernard S et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 8, pp 2247-2253, issn 1520-6106, 7 p.Article
ONIOM (DFT:MM) Study of the Catalytic Mechanism of myo-Inositol Monophosphatase: Essential Role of Water in Enzyme Catalysis in the Two-Metal MechanismXIAOQING WANG; HAJIME HIRAO.The Journal of physical chemistry. B. 2013, Vol 117, Num 3, pp 833-842, issn 1520-6106, 10 p.Article
On the Foldability of Tryptophan-Containing Tetra- and Pentapeptides: An Exhaustive Molecular Dynamics StudyGEORGOULIA, Panagiota S; GLYKOS, Nicholas M.The Journal of physical chemistry. B. 2013, Vol 117, Num 18, pp 5522-5532, issn 1520-6106, 11 p.Article
Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics SimulationsXIN LIU; MARTIN-CALVO, Ana; MCGARRITY, Erin et al.Industrial & engineering chemistry research. 2012, Vol 51, Num 30, pp 10247-10258, issn 0888-5885, 12 p.Article
Beryllium and boron decoration forms planar tetracoordinate carbon strips at the edge of graphene nanoribbonsBO XIAO; DING, Yi-Hong; SUN, Chia-Chung et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 7, pp 2732-2737, issn 1463-9076, 6 p.Article
Theoretical Investigations of the Dissociation of Charged Protein Complexes in the Gas PhaseWANASUNDARA, Surajith N; THACHUK, Mark.Journal of the American Society for Mass Spectrometry. 2007, Vol 18, Num 12, pp 2242-2253, issn 1044-0305, 12 p.Article
Molecular dynamics calculation of the activation volume for water exchange on LiRUSTAD, James R; STACK, Andrew G.Journal of the American Chemical Society. 2006, Vol 128, Num 46, pp 14778-14779, issn 0002-7863, 2 p.Article
Parallel Calculation of Propane Bulk PropertiesCOSTANTINI, Alessandro; LAGANA, Antonio; PIRANI, Fernando et al.Lecture notes in computer science. 2006, pp 738-743, issn 0302-9743, isbn 3-540-34070-X, 6 p.Conference Paper
Correlated dynamics determining X-Ray diffuse scattering from a crystalline protein revealed by molecular dynamics simulationMEINHOLD, Lars; SMITH, Jeremy C.Physical review letters. 2005, Vol 95, Num 21, pp 218103.1-218103.4, issn 0031-9007Article
Chaos induced by Pauli blocking in molecular dynamics approachDROZDZ, S; OKOŁOWICZ, J; SROKOWSKI, T et al.Journal of Technical Physics. 1997, Vol 38, Num 2, pp 195-199, issn 0324-8313Conference Paper
An evaluation of the Gauss-Radau algorithm for the simulation of chemical dynamicsBOLTON, K; NORDHOLM, S.Journal of computational physics (Print). 1994, Vol 113, Num 2, pp 320-335, issn 0021-9991Article