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LamBras's forcefield [5 articles] Export

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

	The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin [My Copy] Journal of the American Chemical Society, Vol. 110, No. 6. (1 March 1988), pp. 1657-1666. by William L. Jorgensen, Julian Tirado-Rives posted to forcefield md by LamBras on 2008-12-20 17:23:28 as along with 1 person dfgreen
	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
	Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function [My Copy] Journal of Computational Chemistry, Vol. 19, No. 14. (6 January 1998), pp. 1639-1662. by Garrett M. Morris, David S. Goodsell, Robert S. Halliday, et al.Ruth Huey, William E. Hart, Richard K. Belew, Arthur J. Olson posted to docking forcefield by LamBras on 2008-04-25 14:10:21 as along with 22 people and 2 groups nickolay npt11tpn jamalex joule lna Lombardo_7 karinaecomp oteri A_Coletta_Thesis arlam dgruiz nachtalp P2324548 yongzhao peprovy tovrstra papatonyhill schlauchi carlescorbi middledomain andreramme UVA_mag_res Chang group TSRI_MGL
	Force Field Validation Using Protein Side Chain Prediction [My Copy] J. Phys. Chem. B, Vol. 106, No. 44. (7 November 2002), pp. 11673-11680. by M. P. Jacobson, G. A. Kaminski, R. A. Friesner, C. S. Rapp posted to forcefield md sidechain by LamBras on 2008-03-22 16:09:35 as
	Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides† [My Copy] The Journal of Physical Chemistry B, Vol. 105, No. 28. (1 July 2001), pp. 6474-6487. by George A. Kaminski, Richard A. Friesner, Julian Tirado-Rives, William L. Jorgensen posted to forcefield md by LamBras on 2008-03-22 16:06:30 as along with 1 person softsimu

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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 forcefield [5 articles] Export

LamBras's tags