Determination of NMR Lineshape Anisotropy of Guest Molecules within Inclusion Complexes from Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.200700805 ◽

2008 ◽

Vol 9 (6) ◽

pp. 911-919 ◽

Author(s):

Saman Alavi ◽

Peter Dornan ◽

Tom K. Woo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Inclusion Complexes ◽

Guest Molecules ◽

Dynamics Simulations

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Determination of Membrane-Insertion Free Energies by Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2012.01.021 ◽

2012 ◽

Vol 102 (4) ◽

pp. 795-801 ◽

Author(s):

James Gumbart ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Membrane Insertion ◽

Free Energies ◽

Dynamics Simulations

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Direct determination of the Tolman length from the bulk pressures of liquid drops via molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3253685 ◽

2009 ◽

Vol 131 (16) ◽

pp. 164705 ◽

Author(s):

Alan E. van Giessen ◽

Edgar M. Blokhuis

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Direct Determination ◽

Liquid Drops ◽

Tolman Length ◽

Dynamics Simulations

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The Determination of Vibrational Frequencies in H-Bonded Liquids from Molecular Dynamics Simulations

Interactions of Water in Ionic and Nonionic Hydrates ◽

10.1007/978-3-642-72701-6_2 ◽

1987 ◽

pp. 23-26 ◽

Author(s):

Philippe Bopp

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Frequencies ◽

Dynamics Simulations

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Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2008.11.044 ◽

2009 ◽

Vol 467 (4-6) ◽

pp. 417-423 ◽

Author(s):

Yoshio Okiyama ◽

Hirofumi Watanabe ◽

Kaori Fukuzawa ◽

Tatsuya Nakano ◽

Yuji Mochizuki ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Orbital ◽

Force Fields ◽

Orbital Method ◽

Atomic Charges ◽

Molecular Orbital Method ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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ChemInform Abstract: Improved Molecular Dynamics Simulations for the Determination of Peptide Structures

10.1002/chin.199349293 ◽

2010 ◽

Vol 24 (49) ◽

pp. no-no

Author(s):

D. F. MIERKE ◽

H. KESSLER

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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Molecular dynamics simulations applied to the determination of nuclear lifetimes from Doppler-broadened γ-ray line shapes produced in thermal neutron capture reactions

Nuclear Physics A ◽

10.1016/0375-9474(92)90067-t ◽

1992 ◽

Vol 549 (1) ◽

pp. 59-83 ◽

Author(s):

A. Kuronen ◽

J. Keinonen ◽

H.G. Börner ◽

J. Jolie ◽

S. Ulbig

Keyword(s):

Molecular Dynamics ◽

Thermal Neutron ◽

Molecular Dynamics Simulations ◽

Neutron Capture ◽

Thermal Neutron Capture ◽

Line Shapes ◽

Γ Ray ◽

Dynamics Simulations

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Molecular dynamics simulations on inclusion complexes for chiral enantiomers with heterocyclic cyclodecapeptide

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.10.020 ◽

2014 ◽

Vol 1027 ◽

pp. 46-52 ◽

Author(s):

Yanyan Zhu ◽

Mingqiong Tong ◽

Chunmei Liu ◽

Chen Song ◽

Donghui Wei ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Inclusion Complexes ◽

Dynamics Simulations

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Determination of the charge profile in the KcsA selectivity filter using ab initio calculations and molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/b905991a ◽

2009 ◽

Vol 11 (38) ◽

pp. 8606 ◽

Author(s):

Sebastian Kraszewski ◽

Céline Boiteux ◽

Christophe Ramseyer ◽

Claude Girardet

Keyword(s):

Molecular Dynamics ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Selectivity Filter ◽

Dynamics Simulations

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Determination of thermal properties pure ThO2 using classical molecular dynamics simulations

10.1063/1.4948195 ◽

2016 ◽

Author(s):

Partha S. Ghosh ◽

Karamvir Kaur ◽

K. Ali ◽

A. Arya ◽

G. K. Dey

Keyword(s):

Molecular Dynamics ◽

Thermal Properties ◽

Molecular Dynamics Simulations ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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Determination of the absolute binding free energies of HIV-1 protease inhibitors using non-equilibrium molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2017.03.034 ◽

2017 ◽

Vol 676 ◽

pp. 12-17 ◽

Author(s):

Son Tung Ngo ◽

Minh Tung Nguyen ◽

Minh Tho Nguyen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Protease Inhibitors ◽

Free Energies ◽

The Absolute ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Hiv 1 ◽

Binding Free Energies

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