Molecular dynamics : from classical to quantum methods /

Table of Contents: “…Methods of incorporating quantum mechanical calculations into molecular dynamics simulations / Aatto Laaksonen and Yaoquan Tu -- Classical molecular dynamics simulations with quantum degrees of freedom / J. …”
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Molecular dynamics simulation : fundamentals and applications / by Zhou, Kun

Table of Contents: “…Front Cover -- Molecular Dynamics Simulation -- Copyright Page -- Contents -- List of symbols -- Preface -- 1 Fundamentals of classical molecular dynamics simulation -- 1.1 Introduction -- 1.1.1 Atomistic simulation -- 1.1.2 Molecular dynamics simulation -- 1.1.3 Applications of molecular dynamics simulation -- 1.1.4 Limitations of molecular dynamics simulation -- 1.2 Fundamentals of molecular dynamics simulation -- 1.2.1 Procedure -- 1.2.2 System initialization -- 1.2.3 Periodic boundary conditions -- 1.2.4 Energy minimization and structure optimization -- 1.2.5 Force calculation…”
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Imaging in molecular dynamics : technology and applications : a user's guide /

Subjects: “…Molecular dynamics.…”

Molecular dynamics simulation : elementary methods / by Haile, J. M.

Subjects: “…Molecular dynamics Computer simulation.…”

Nonequilibrium molecular dynamics : theory, algorithms and applications / by Todd, Billy D., Daivis, Peter J.

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Imaging in molecular dynamics : technology and applications : a user's guide /

Table of Contents: “…Velocity map imaging: applications in molecular dynamics and experimental aspects --…”
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Molecular dynamics and diffusion : a compilation /

Table of Contents: “…Molecular Dynamics and Diffusion; Table of Contents; Determination of the Activation Energy for Formation and Migration of Thermal Vacancies in 401.0 Casting Aluminum Alloy; A Study of the Effect of Natural Aging on Some Plastically Deformed Aluminum Alloys Using Two Different Techniques; Estimation of Crystalline Size of Deformed 5251 Al Alloy Using PALT and XRD Techniques; Determination of the Activation Energy for Formation and Migration of Thermal Vacancies in 2024 Aircraft Material Using Different Techniques and Methods…”
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Molecular dynamics of nanobiostructures /

Table of Contents: “…Combined use of the synchrotron radiation and the first-principles calculations for the local environment analysis of dopants -- Chromophore rearrangement in binding pocket of rhodopsin makes sense for its physiological dark-adapted state : computer molecular simulation study -- Molecular dynamics study of human red blood cell membrane -- Generalized-ensemble simulations in protein science -- Lateral heterogeneity as an intrinsic property of hydrated lipid bilayers : a molecular dynamics study -- Large modeling the cholesteric phase of the DNA -- Ab initio molecular dynamics study of disordered materials -- Mechanic and electric properties of graphene ribbon-carbon nanotube nanostructures -- Modeling structure of the light harvesting complex LH1 from the bacterial photosynthetic center of thermochromatium tepidum -- Molecular dynamics simulation of water absorbed on ice nucleation protein -- MD simulations on the structure of onco-proteins P53 : wild-type and radioresistant mutant systems.…”
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Imaging in molecular dynamics : technology and applications : a user's guide /

Table of Contents: “…Velocity map imaging: applications in molecular dynamics and experimental aspects --…”
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Theory of molecular interactions / by Kaplan, I. G.

Subjects: “…Molecular dynamics.…”

Molecular dynamics in restricted geometries /

Subjects: “…Molecular dynamics.…”

Properties of Lennard-Jones mixtures at various temperatures and energy ratios with a size ratio of two / by Huber, Marcia L.

Subjects: “…Molecular dynamics Data processing.…”
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Molecular dynamics in biological membranes / by Saier, Milton H., 1941-

Molecular dynamics of additives in polymers / by Kovarskiĭ, A. L.

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The art of molecular dynamics simulation / by Rapaport, D. C.

Subjects:

Ab initio molecular dynamics : basic theory and advanced methods / by Marx, Dominik, Hutter, Jürg

Table of Contents: “…Setting the stage : why ab initio molecular dynamics? -- Getting started : unifying MD and electronic structure -- Implementation : using the plane wave basis set -- Atoms with plane waves : accurate pseudopotentials -- Beyond standard ab initio molecular dynamics -- Beyond norm-conserving pseudopotentials -- Computing properties -- Parallel computing -- From materials to biomolecules -- Properties from ab initio simulations.…”
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The art of molecular dynamics simulation / by Rapaport, D. C.

Subjects: CONNECT

Ab Initio Molecular Dynamics : Basic Theory and Advanced Methods. by Marx, Dominik

Table of Contents: “…Cover; Half-title; Title; Copyright; Contents; Preface; 1 Setting the stage: why ab initio molecular dynamics?; Part I Basic techniques; 2 Getting started: unifying molecular dynamics and electronic structure; 3 Implementation: using the plane wave basis set; 4 Atoms with plane waves: accurate pseudopotentials; Part II Advanced techniques; 5 Beyond standard ab initio molecular dynamics; 6 Beyond norm-conserving pseudopotentials; 7 Computing properties; 8 Parallel computing; Part III Applications; 9 From materials to biomolecules; 10 Properties from ab initio simulations; 11 Outlook.…”
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The art of molecular dynamics simulation / by Rapaport, D. C.

Table of Contents: “…Introduction -- Basic molecular dynamics -- Simulating simple systems -- Equilibrium properties of simple fluids -- Dynamical properties of simple fluids -- Alternative ensembles -- Nonequilibrium dynamics -- Rigid molecules -- Flexible molecules -- Geometrically constrained molecules -- Internal coordinates -- Many-body interactions -- Long-range interactions -- Step potentials -- Time-dependent phenomena -- Granular dynamics.…”
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Molecular catalysts : structure and functional design /

Subjects: CONNECT