ibuch's md [23 articles] Export

Recent papers added to ibuch's library classified by the tag md. You can also see everyone's md.

	High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations [My Copy] PLoS Comput Biol, Vol. 5, No. 10. (9 October 2009), e1000528. by Noriaki Okimoto, Noriyuki Futatsugi, Hideyoshi Fuji, et al.Atsushi Suenaga, Gentaro Morimoto, Ryoko Yanai, Yousuke Ohno, Tetsu Narumi, Makoto Taiji posted to md highthroughput docking bindingaffinities by ibuch on 2009-11-05 09:26:58 as along with 6 people and 1 group paulymer klexa skywalkerus02 kentsis reyez barry McCammon
	ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 6. (9 June 2009), pp. 1632-1639. by M. J. Harvey, G. Giupponi, G. De Fabritiis posted to acemd hpc md by ibuch on 2009-07-08 14:55:25 as along with 4 people and 1 group qshao jmccammon r2s2 mmuecke McCammon
	Protein Dynamism and Evolvability [My Copy] Science, Vol. 324, No. 5924. (10 April 2009), pp. 203-207. by Nobuhiko Tokuriki, Dan S. Tawfik posted to md by ibuch on 2009-07-07 17:35:57 as along with 22 people and 3 groups skywalkerus02 paulymer dfdong tomhebbron anuragsethi ahmetbakan kevinchannon klexa lauresultan dbikard ramiro2k barry pablocarb ramanuja sobolevnrm biomcgary hsekiguc VGreiff phoenixzxl zwang jdoconnell paulschlesinger structural_bioinformatics McCammon baker-group
	Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force [My Copy] Journal of Chemical Theory and Computation In Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 March 2009), pp. 909-918. by Slimane Doudou, Neil A. Burton, Richard H. Henchman posted to md methods mscproject proteinligand umbrellasampling by ibuch on 2009-04-17 21:09:58 as along with 5 people and 3 groups dcheong jmccammon A_Coletta_Thesis carlosjavierna sobolevnrm McCammon Structural Biology Group TorVergata baker-group
	Multidimensional free-energy calculations using the weighted histogram analysis method [My Copy] Journal of Computational Chemistry, Vol. 16, No. 11. (1995), pp. 1339-1350. by Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen, Peter A. Kollman posted to md methods mscproject umbrellasampling wham by ibuch on 2009-04-17 20:56:52 as along with 2 people and 1 group A_Coletta_Thesis dgront Structural Biology Group TorVergata
	Insights from the energetics of water binding at the domain-ligand interface of the Src SH2 domain. [My Copy] Proteins, Vol. 72, No. 4. (September 2008), pp. 1290-1297. by G. De Fabritiis, S. Geroult, P. V. Coveney, G. Waksman posted to md mscproject proteinligand sh2 by ibuch on 2009-04-17 19:49:30 as
	Escaping free-energy minima. [My Copy] Proc Natl Acad Sci U S A, Vol. 99, No. 20. (1 October 2002), pp. 12562-12566. by A. Laio, M. Parrinello posted to md metadynamics methods by ibuch on 2009-02-12 13:26:49 as along with 6 people and 1 group howerja apaydin baaden and_ped10 Diego_Prada AndreaColetta Jiang Research Group
	Calculation of absolute protein-ligand binding free energy using distributed replica sampling [My Copy] The Journal of Chemical Physics, Vol. 129, No. 15. (2008) by Tomas Rodinger, Lynne P. Howell, Régis Pomès posted to binding md methods mscproject proteinligand by ibuch on 2008-11-24 16:12:51 as along with 3 people and 2 groups arlam jmccammon yzlab Chang group McCammon
	The impact of accelerator processors for high-throughput molecular modeling and simulation [My Copy] Drug Discovery Today, Vol. 13, No. 23-24. (16 December 2008), pp. 1052-1058. by G. Giupponi, M. Harvey, G. Defabritiis posted to gpu grid hpc md mscproject by ibuch on 2008-09-25 11:55:11 as along with 1 person lavinp
	Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases. [My Copy] Journal of chemical information and modeling (19 August 2008) by S K. Sadiq, David Wright, Simon J. Watson, Stefan J. Zasada, Ileana Stoica, Peter V. Coveney posted to hiv hpc md mscproject proteinligand by ibuch on 2008-09-25 11:43:02 as along with 2 people and 1 group mijogiffin skoddet Nielsen group
	Design of a grid service-based platform for in silico protein-ligand screenings. [My Copy] Computer methods and programs in biomedicine (2 September 2008) by Marshall J J. Levesque, Kohei Ichikawa, Susumu Date, Jason H H. Haga posted to drugdiscovery grid md mscproject proteinligand by ibuch on 2008-09-25 11:03:24 as
	Scalable molecular dynamics with NAMD [My Copy] Journal of Computational Chemistry, Vol. 26, No. 16. (December 2005), pp. 1781-1802. by James C. Phillips, Rosemary Braun, Wei Wang, et al.James Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant Kalé, Klaus Schulten posted to md mscproject namd by ibuch on 2008-07-31 10:46:44 as along with 20 people and 5 groups krapnik pjkiley flbarroso yxue r2s2 grondina rpetrenko oteri oceanwind dfgreen vahmurk gisle dimka jwm ttjoseph sangeetha yoel_rf bilab wilsoros sobolevnrm Radiation_Damage Stressosome Bioinformatics insilicodrug baker-group
	The calculation of the potential of mean force using computer simulations [My Copy] Computer Physics Communications, Vol. 91, No. 1-3. (2 September 1995), pp. 275-282. by Benoit Roux posted to md mscproject pmf by ibuch on 2008-07-28 15:21:57 as along with 2 people stephenbond ashaytan
	Calculation of absolute protein-ligand binding free energy from computer simulations. [My Copy] Proc Natl Acad Sci U S A, Vol. 102, No. 19. (10 May 2005), pp. 6825-6830. by H. J. Woo, B. Roux posted to binding md mscproject by ibuch on 2008-07-28 14:35:15 as along with 4 people flbarroso LamBras ttjoseph ashaytan
	Energetics of ion conduction through the gramicidin channel. [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 101, No. 1. (6 January 2004), pp. 117-122. by T. W. Allen, O. S. Andersen, B. Roux posted to ionchannel md mscproject by ibuch on 2008-07-25 16:39:06 as along with 1 person ruvido
	Molecular dynamics -- potential of mean force calculations as a tool for understanding ion permeation and selectivity in narrow channels [My Copy] Biophysical Chemistry In Ion Hydration Special Issue, Vol. 124, No. 3. (1 December 2006), pp. 251-267. by Toby W. Allen, Olaf S. Andersen, Benoit Roux posted to ionchannel md mscproject by ibuch on 2008-07-25 16:38:34 as along with 2 people and 3 groups barry sobolevnrm structural_bioinformatics Bioinformatics baker-group
	Energetics of ion permeation, rejection, binding, and block in gramicidin A from free energy simulations. [My Copy] Biophysical journal, Vol. 90, No. 11. (1 June 2006), pp. 3941-3950. by T. Baştuğ, S. Kuyucak posted to ionchannel md mscproject by ibuch on 2008-07-25 16:36:23 as
	Molecular dynamics study of free energy profiles for organic cations in gramicidin A channels. [My Copy] Biophysical journal, Vol. 73, No. 4. (October 1997), pp. 1699-1716. by Y. Hao, M. R. Pear, D. D. Busath posted to ionchannel md mscproject by ibuch on 2008-07-25 16:33:06 as
	Energetics of K(+) permeability through Gramicidin A by forward-reverse steered molecular dynamics. [My Copy] Proteins (15 April 2008) by G De Fabritiis, P V V. Coveney, J Villà-Freixa posted to md mscproject by ibuch on 2008-07-23 11:22:48 as
	MD simulation of protein-ligand interaction: formation and dissociation of an insulin-phenol complex. [My Copy] Biophysical journal, Vol. 84, No. 3. (March 2003), pp. 1493-1506. by W. Swegat, J. Schlitter, P. Krüger, A. Wollmer posted to md mscproject proteinligand by ibuch on 2008-07-17 10:21:28 as
	BIOMOLECULAR SIMULATIONS: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions [My Copy] Annual Review of Biophysics and Biomolecular Structure, Vol. 30, No. 1. (2001), pp. 211-243. by Wei Wang, Oreola Donini, Carolina M. Reyes, Peter A. Kollman posted to md mscproject proteinligand by ibuch on 2008-07-17 10:21:20 as along with 5 people nickolay flbarroso dfgreen bmduggan RamuAnandakrishnan
	Molecular dynamics simulation for ligand-receptor studies. Carbohydrates interactions in aqueous solutions. [My Copy] Current pharmaceutical design, Vol. 8, No. 17. (2002), pp. 1579-1604. by J. R. Grigera posted to binding md mscproject by ibuch on 2008-07-17 10:09:31 as
	Ligand Binding Affinities from MD Simulations [My Copy] Acc. Chem. Res., Vol. 35, No. 6. (18 June 2002), pp. 358-365. by J. Aqvist, V. B. Luzhkov, B. O. Brandsdal posted to md mscproject proteinligand by ibuch on 2008-07-17 10:08:48 as

Note: You may cite this page as: http://www.citeulike.org/user/ibuch/tag/md

mscproject	25
md	23
proteinligand	14
binding	12
textmining	11
methods	6
bioinformatics	6
tlr4	5
img	5
hpc	4
free-energy	4
aggregation	4
ionchannel	4
grid	4
sh2	4
drugdiscovery	4
reversevaccinology	3
informatics	3
knowledgediscovery	3
literaturebaseddiscovery	3
business	3
structurerefinement	2
genevariants	2
genomics	2
epitopemapping	2
advice	2
infectiousdisease	2
ontologies	2
highthroughput	2
internet	2
umbrellasampling	2
tau	2
docking	2
google	2
semanticweb	2
omics	2
candidategenes	2
innateimmunity	2
epitopemimicry	2
folding	2
epitope	1
drugtargets	1
hiv	1
interaction	1
msc	1
finitesize	1
neanderthal	1
genes	1
computationalbiology	1
science	1
programming	1
cg	1
research	1
vph	1
gpu	1
disease	1
impactfactor	1
proteomics	1
pharmacogenomics	1
personalgenomics	1
rdf	1
xml	1
collaboration	1
bindingaffinities	1
iup	1
education	1
asthma	1
cancer	1
drugs	1
kinases	1
tlr	1
pmf	1
lambdadynamics	1
ageing	1
vaccionology	1
metadynamics	1
genomecommons	1
translationalresearch	1
structurebased	1
wham	1
reverse	1
plos	1
tpi	1
alzheimer	1
acemd	1
sod	1
namd	1
writing	1
intranet	1
knowledgemanagement	1
publishing	1
microorganisms	1
biomedical	1
standards	1
dimerization	1
web20	1
ionization	1

ibuch's md [23 articles] Export

ibuch's tags