Chemistry Reference
In-Depth Information
. 44.. Senn,.H..M.;.Thiel,.W..QM/MM.methods.for.biomolecular.systems.. Angew Chem Int Ed .
2009,. 48 .(7),.1198-1229.
. 45.. Kumar,.S.;.Sarkar,.A.;.Sundar,.D..Controlling.aggregation.propensity.in.A53T.mutant.
of.alpha-synuclein.causing.Parkinson's.disease.. Biochem Bioph Res Co .2009,. 387 .(2),.
305-309.
. 46.. Frenkel,. D.;. Smit,. B.. Understanding Molecular Simulation :. From Algorithms to
Applications ..2nd.edn.,.Academic.Press:.San.Diego,.2002;.p.xxii,.638.p.
. 47.. van. Gunsteren,. W.. F.;. Bakowies,. D.;. Baron,. R.;. Chandrasekhar,. I.;. Christen,. M.;.
Daura,.X.;.Gee,.P..et.al..Biomolecular.modeling:.Goals,.problems,.perspectives.. Angew
Chem Int Ed .2006,. 45 .(25),.4064-4092.
. 48.. Berendsen,. H.. J.. C.;. Postma,. J.. P.. M.;. Vangunsteren,. W.. F.;. Dinola,. A.;. Haak,. J.. R..
Molecular-dynamics. with. coupling. to. an. external. bath.. J Chem Phys . 1984,. 81 . (8),.
3684-3690.
. 49.. Evans,.D..J.;.Holian,.B..L..The.Nose-Hoover.thermostat.. J Chem Phys .1985,. 83 .(8),.
4069-4074.
. 50.. Allen,.M..P.;.Tildesley,.D..J. Computer Simulation of Liquids ..Clarendon.Press;.Oxford.
University.Press:.Oxford,.England,.New.York,.1987;.p.xix,.385.p.
. 51.. MacKerell,.A..D.;.Bashford,.D.;.Bellott,.M.;.Dunbrack,.R..L.;.Evanseck,.J..D.;.Field,.
M..J.;.Fischer,.S..et.al..All-atom.empirical.potential.for.molecular.modeling.and.dynam-
ics.studies.of.proteins.. J Phys Chem B .1998,. 102 .(18),.3586-3616.
. 52.. (a). Jorgensen,. W.. L.. Quantum. and. statistical. mechanical. studies. of. liquids.10..
Transferable. intermolecular. potential. functions. for. water,. alcohols,. and. ethers—
Application. to. liquid. water.. J Am Chem Soc . 1981,. 103 . (2),. 335-340;. (b). Jorgensen,.
W..L..Quantum.and.statistical.mechanical.studies.of.liquids.24..Revised.tips.for.simula-
tions.of.liquid.water.and.aqueous-solutions.. J Chem Phys .1982,. 77 .(8),.4156-4163.
. 53.. Toukmaji,.A..Y.;. Board,. J..A.. Ewald. summation. techniques. in. perspective:.A. survey..
Comput Phys Commun .1996,. 95 .(2-3),.73-92.
. 54.. Darden,. T.;. York,. D.;. Pedersen,. L.. Particle. mesh. Ewald—an. N.Log(N). method. for.
Ewald.sums.in.large.systems.. J Chem Phys .1993,. 98 .(12),.10089-10092.
. 55.. Andersen,. H.. C.. Rattle—A. velocity. version. of. the. shake. algorithm. for. molecular-
dynamics.calculations.. J Comput Phys .1983,. 52 .(1),.24-34.
. 56.. Tuckerman,. M.. E.;. Martyna,. G.. J.. Understanding. modern. molecular. dynamics:.
Techniques.and.applications.. J Phys Chem B .2000,. 104 .(2),.159-178.
. 57.. (a).Zhang,.Z..Y.;.Lu,.L..Y.;.Noid,.W..G.;.Krishna,.V.;.Pfaendtner,.J.;.Voth,.G..A..A.sys-
tematic.methodology.for.deining.coarse-grained.sites.in.large.biomolecules.. Biophys J .
2008,. 95 .(11),.5073-5083;.(b).Noid,.W..G.;.Chu,.J..W.;.Ayton,.G..S.;.Krishna,.V.;.Izvekov,.
S.;.Voth,.G..A.;.Das,.A.,.Andersen,.H..C..The.multiscale.coarse-graining.method..I..A.
rigorous.bridge.between.atomistic.and.coarse-grained.models.. J Chem Phys .2008,. 128 .
(24),.244114-11.
. 58.. Szabo,. A.;. Ostlund,. N.. S.. Modern Quantum Chemistry: Introduction to Advanced
Electronic Structure Theory ..McGraw-Hill,.New.York,.1989.
. 59.. Kohn,. W.;. Sham,. L.. J.. Self-consistent. equations. including. exchange. and. correlation.
effects.. Phys Rev .1965,. 140 .(4A),.A1133.
. 60.. Massova,. I.;. Kollman,. P..A.. Combined. molecular. mechanical. and. continuum. solvent.
approach.(MM-PBSA/GBSA).to.predict.ligand.binding.. Perspect Drug Discovery Des .
2000,. 18 ,.113-135.
. 61.. (a). Rocchia,. W.;. Alexov,. E.;. Honig,. B.. Extending. the. applicability. of. the. nonlin-
ear. Poisson-Boltzmann. equation:. Multiple. dielectric. constants. and. multivalent. ions..
J Phys Chem B .2001,. 105 .(28),.6507-6514;.(b).Rocchia,.W.;.Sridharan,.S.;.Nicholls,.
A.;.Alexov,.E.;.Chiabrera,.A.;.Honig,.B..Rapid.grid-based.construction.of.the.molecular.
Search WWH ::




Custom Search