LamBras's free_energy [12 articles] Export

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

	Complexity and simplicity of ligand–macromolecule interactions: the energy landscape perspective [My Copy] Current Opinion in Structural Biology, Vol. 12, No. 2. (1 April 2002), pp. 197-203. by G. Verkhivker posted to free_energy by LamBras on 2009-03-14 10:26:30 as
	Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding. [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 104, No. 3. (16 January 2007), pp. 808-813. by Tom Young, Robert Abel, Byungchan Kim, Bruce J. Berne, Richard A. Friesner posted to docking free_energy lipophilicity sar scoring water_replacement by LamBras on 2008-10-14 16:36:25 as along with 5 people ubcg08l Diego_Prada daevans jwagoner zwang
	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 forcefield free_energy md by LamBras on 2008-09-25 08:44:20 as along with 4 people flbarroso ibuch ttjoseph ashaytan
	Cyclic HIV protease inhibitors capable of displacing the active site structural water molecule [My Copy] Drug Discovery Today, Vol. 2, No. 1. (January 1997), pp. 6-18. by George V. De Lucca, Susan Erickson-Viitanen, Patrick Y. Lam posted to free_energy water_replacement by LamBras on 2008-09-24 16:40:19 as
	The Entropic Cost of Bound Water in Crystals and Biomolecules [My Copy] Science, Vol. 29, No. 264. (1994), pp. 670-670. by Jack D. Dunitz posted to free_energy water_replacement by LamBras on 2008-09-24 16:38:15 as
	Involvement of Water in Carbohydrate-Protein Binding [My Copy] J. Am. Chem. Soc., Vol. 123, No. 49. (12 December 2001), pp. 12238-12247. by C. Clarke, R. J. Woods, J. Gluska, A. Cooper, M. A. Nutley, G. J. Boons posted to free_energy itc md water_replacement by LamBras on 2008-09-24 16:23:00 as
	Role of protein flexibility in the design of Bcl-X(L) targeting agents: insight from molecular dynamics. [My Copy] Journal of computer-aided molecular design (9 September 2008) by William Novak, Hongming Wang, Goran Krilov posted to flexibility free_energy md by LamBras on 2008-09-16 12:47:10 as along with 2 people paulschlesinger higueruelo
	Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein-Ligand Complexes. [My Copy] J Chem Inf Model (1 February 2007) by Yipin Lu, Renxiao Wang, Chao-Yie Y. Yang, Shaomeng Wang posted to free_energy proteins xray by LamBras on 2008-08-15 12:40:07 as along with 2 people npt11tpn BragilMassoud
	Classification of Water Molecules in Protein Binding Sites [My Copy] J. Am. Chem. Soc., Vol. 129, No. 9. (7 March 2007), pp. 2577-2587. by C. Barillari, J. Taylor, R. Viner, J. W. Essex posted to free_energy proteins by LamBras on 2008-08-15 12:34:55 as along with 3 people daevans dmobley jteyra
	Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding [My Copy] J. Am. Chem. Soc., Vol. 130, No. 9. (5 March 2008), pp. 2817-2831. by R. Abel, T. Young, R. Farid, B. J. Berne, R. A. Friesner posted to free_energy md by LamBras on 2008-07-15 15:47:18 as
	Calculation of ligand binding free energies from molecular dynamics simulations [My Copy] International Journal of Quantum Chemistry, Vol. 69, No. 1. (1998), pp. 77-88. by J. Marelius, T. Hansson, J. Ã…qvist posted to free_energy md by LamBras on 2008-03-15 16:27:10 as
	Calculation of ligand binding free energies from molecular dynamics simulations [My Copy] International Journal of Quantum Chemistry, Vol. 69, No. 1. (1998), pp. 77-88. by J. Marelius, T. Hansson, J. Åqvist posted to free_energy md by LamBras on 2007-11-23 12:41:12 as along with 1 person kazemi

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flexibility	61
md	61
nmda	58
serinracemase	58
docking	53
virtual_screening	45
adme	30
drugdesign	26
review	19
scoring	18
cheminformatics	14
trna	13
bayesian	12
free_energy	12
ion_channels	12
muscarinic	12
sidechain	12
library_design	10
homology_modeling	9
normal_modes	8
targeted_md	8
nr1	7
rotamers	7
sar	7
conformers	6
gpcr	6
clustering	5
forcefield	5
nmr	5
xray	5
druglike	4
herg	4
proteins	4
surface	4
water_replacement	4
alzheimer	3
chemicalspace	3
ensemble	3
fingerprints	3
hts	3
scaffoldhopping	3
correlation	2
dynamics	2
graph	2
hd	2
lipophilicity	2
mmpbsa	2
pipelining	2
racemase	2
shape	2
similarity	2
allosteric	1
denovo	1
de_novo	1
induced_fit	1
itc	1
m1m2	1
ppb	1
qsar	1
r1	1
schroedinger	1
validation	1
virtuak_screening	1
x-ray	1

LamBras's free_energy [12 articles] Export

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