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Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
link.aip.org
The ring polymer molecular dynamics (RPMD) and partially adiabatic centroid molecular dynamics (PA-CMD) methods are compared and contrasted in an application to the infrared absorption spectrum of a recently parametrized flexible, polarizable, Thole-type potential energy model for liquid water. Both methods predict very similar spectra in the low-frequency librational and intramolecular bending region at wavenumbers below 2500 cm−1. However, the RPMD spectrum is contaminated in ...
Posted by pastorin with 1 comment to computational method path integrals MD on Thu Aug 21 2008 at 19:03 UTC | info | related
 
Unveiling functional protein motions with picosecond x-ray crystallography and molecular dynamics simulations.
Gerhard Hummer, Friedrich Schotte, and Philip A Anfinrud
Proceedings of the National Academy of Sciences of the United States of America 101 (43), 15330-4 (26 Oct 2004)
info:pmid/15489270 | info:doi/10.1073/pnas.0405295101
Posted by tupeliano and 1 other to MD dynamics on Wed Jul 16 2008 at 05:37 UTC | info | related
 
Relating side-chain mobility in proteins to rotameric transitions: insights from molecular dynamics simulations and NMR.
Hao Hu, Jan Hermans, and Andrew L Lee
Journal of biomolecular NMR 32 (2), 151-62 (Jun 2005)
info:pmid/16034666 | info:doi/10.1007/s10858-005-5366-0
Posted by tupeliano to nmr MD rotamers dynamics on Wed Jul 16 2008 at 05:28 UTC | info | related
 
Toward quantitative interpretation of methyl side-chain dynamics from NMR by molecular dynamics simulations.
Scott A Showalter et al.
Journal of the American Chemical Society 129 (46), 14146-7 (21 Nov 2007)
info:pmid/17973392 | info:doi/10.1021/ja075976r
Posted by tupeliano and 1 other to MD prediction dynamics on Wed Jul 16 2008 at 05:27 UTC | info | related
 
Chemical Theory and Computation Special Feature: Molecular dynamics and protein function
M Karplus and J Kuriyan
Proceedings of the National Academy of Sciences 102 (19), 6679-85 (10 May 2005)
info:doi/10.1073/pnas.0408930102
Posted by davidbowler and 2 others to MD biomolecules theory on Wed Jun 25 2008 at 11:51 UTC | info | related
 
Experimental and Molecular Dynamics Studies of Dysprosium(III) Salt Solutions for a Better Representation of the Microscopic Features Used within the Binding Mean Spherical Approximation Theory
Journal of Physical Chemistry A 110 (41), 11770 (2006)
info:doi/10.1021/jp0609636
Posted by YungJin to Dysprosium MD on Mon Jun 23 2008 at 20:23 UTC | info | related
 
Ordering of liquid squalane near a solid surface
Chemical Physics Letters 415 (1-3), 106 (2005)
info:doi/10.1016/j.cplett.2005.08.142
Posted by nolambar to MD alkanes on Thu Jun 19 2008 at 20:43 UTC | info | related
 
An all-atom simulation study of the ordering of liquid squalane near a solid surface
Chemical Physics Letters 457 (4-6), 357 (2008)
info:doi/10.1016/j.cplett.2008.04.026
Posted by nolambar to silica alkanes MD on Thu Jun 19 2008 at 20:12 UTC | info | related
 
Chiropractors - Learn ‘MD-Speak’ To Grow Your Referrals
Dr. Lippner's Chiropractic Marketing Tips, (02 May 2008)
Chiropractors - don’t try to use chiropractic language on medical doctors — that is guaranteed to lose you referrals.
Posted by jlawlor to referrals MD Marketing chiropractic on Fri May 16 2008 at 10:13 UTC | info | related
 
Testing the numerical stability of time-dependent density functional simulations using the Suzuki-Trotter formula
Yoshiyuki Miyamoto and Hong Zhang
Physical Review B (Condensed Matter and Materials Physics) 77 (16), 165123 (2008)
info:doi/10.1103/PhysRevB.77.165123
Posted by davidbowler and 1 other to MD theory TDDFT on Fri May 16 2008 at 08:14 UTC | info | related

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