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35 research outputs found
Parameterization and optimization of the menthol force field for molecular dynamics simulations
Author
A Pedretti
AE Reed
+40Â more
B Hess
B Hess
B Hess
B Szefczyk
BL Bhargava
Borys Szefczyk
C Bicchi
CM Breneman
DP Geerke
EJ Maginn
G Popov
G Raffaini
H Oertling
HJC Berendsen
J HĂ€rtner
J Pernak
J Pernak
J Pernak
J Schmidt
JA Farco
JF Ruggera
JL McCann
JS Medina
K Wendler
LC Cusachs
M Parrinello
Mateusz Jasik
N Sieffert
PO Löwdin
RF Bader
S Nosé
SV Sambasivarao
T Patel
TGA Youngs
TI Morrow
WB Smith
WG Hoover
WL Jorgensen
WL Jorgensen
WL Jorgensen
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
Get PDF
Crossref
Large-Scale Density Functional Theory Transition State Searching in Enzymes
Author
Adrian J. Mulholland
Andrews P. R.
+70Â more
Bondesson L.
Bowler D. R.
Carlson H. A.
Chook Y. M.
Chook Y. M.
Chris-Kriton Skylaris
Claeyssens F.
Claeyssens F.
Cload S. T.
Cole D. J.
Cole D. J.
Copley S. D.
Crespo A.
Daniel J. Cole
David J. Wales
de Pablo P. J.
Dziedzic J.
Eletsky A.
FernĂĄndez-Serra M. V.
Feynman R. P.
Goedecker S.
Goedecker S.
Gorisch H.
Govind N.
Greg Lever
GuimaraeÌ s C. R. W.
Halgren T. A.
Hill Q.
Hine N.
Hine N. D. M.
Hine N. D. M.
Iwata J. I.
Kara E. Ranaghan
Kast P.
Kast P.
Khaliullin R. Z.
Kulik H. J.
Lee L. P.
Lee L. P.
Lee Y. S.
Lever G.
Lonsdale R.
Lonsdale R.
Lonsdale R.
Lyne P. D.
MartĂ S.
Mike C. Payne
Mohajeri A.
Mostofi A. A.
Munro L. J.
Murrell J. N.
Nemeth K.
Nemeth K.
Neugebauer J.
Nocedal J.
Ozaki T.
Perdew J. P.
Pfrommer B. G.
Richard Lonsdale
Ruiz-Serrano A.
Skylaris C.-K.
Skylaris C.-K.
Solt I.
Szefczyk B.
T T. O.
Tkatchenko A.
TodoroviÄ M.
Weber C.
Worthington S. E.
Yang Y.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Quantum chemical analysis of reaction paths in chorismate mutase: Conformational effects and electrostatic stabilization
Author
Claeyssens F
Mulholland AJ
Sokalski WA
Szefczyk B
Publication venue
'Wiley'
Publication date
01/02/2007
Field of study
No full text
Explore Bristol Research
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
Author
Hermann JC
Mulholland AJ
+4Â more
Ranaghan KE
Ridder L-O
Sokalski WA
Szefczyk B
Publication venue
Publication date
01/01/2003
Field of study
No full text
Explore Bristol Research
Physical Nature of Intermolecular Interactions in [BMIM][PF 6
Author
Bader R. F. W.
Bernard U. L.
+50Â more
Bhargava B. L.
Borys Szefczyk
Boys S. F.
ChaĆasiĆski G.
Check C. E.
Chowdhury S.
Clementi E.
Dong K.
Dyguda E.
Dziekonski P.
Earle M. J.
Fernandes A. M.
Fumino K.
Gora R. W.
Gora R. W.
Hantal G.
Hayes R.
Jeziorski B.
Jeziorski B.
Khaliullin R. Z.
Kitaura K.
Kossmann S.
Köddermann T.
Law G.
Löwdin P. O.
Margulis C. J.
Morrow T. I.
Mulliken R. S.
Plechkova N. V.
Prado C. E. R.
Rocha M. A. A.
Schmidt J.
Schmidt M. W.
Skwara B.
Sokalski W. A.
Sokalski W. A.
Sokalski W. A.
Stone A. J.
Szarek P.
Szefczyk B.
Szefczyk B.
Tokuda H.
W. Andrzej Sokalski
Wadt W. R.
Wendler K.
Xantheas S. S.
Yan T.
Youngs T. G. A.
Zahn S.
Zhong X.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Molecular Dynamics Simulations of Pregelification Mixtures for the Production of Imprinted Xerogels
Author
AntoÌnio Fernando-Silva
Azenha M.
+31Â more
Borys Szefczyk
Bussi G.
Collinson M.
Darden T.
Dianne Loureiro
DiÌaz-GarciÌa M.
Fujiwara M.
Guardia L.
Humphrey W.
Jorge M.
Jorge M.
Jorgensen W. L.
Jorgensen W. L.
Komiyama M.
M. NataÌlia D. S. Cordeiro
Manuel Azenha
Nicholls I.
NoseÌ S.
OâMahony J.
Parrinello M.
Pereira J.
Pereira J. C. G.
Porkodi Kathirvel
Raman N.
Schmidt M.
Sellergren B.
Sellergren B.
Szefczyk B.
Trinh T. T.
Van der Spoel D.
Zhang H.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Entropic and Enthalpic Components of Catalysis in the Mutase and Lyase Activities of Pseudomonas aeruginosa
Author
Addadi L.
Andrews P. R.
+34Â more
Audrey L. Lamb
Camacho C.
Chook Y. M.
Chook Y. M.
Conners K. A.
DeClue M. S.
DeClue M. S.
Eletsky A.
Gaille C.
Gallagher D. T.
Galopin C. C.
Gorisch H.
Gustin D. J.
Huang X.
Hur S.
Kast P.
Kathleen M. Meneely
Ladner J. E.
Lee A. Y.
Lee A. Y.
Luo Q.
Mattei P.
Nakai T.
Qianyi Luo
Rieger C. E.
Schmidt K.
Spraggon G.
Stewart J.
Szefczyk B.
Szefczyk B.
Toth K.
Westheimer F. H.
Wright S. K.
Zaitseva J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Tracking molecular charge distribution along reaction paths with atomic multipole moments
Author
AJ Stone
B Beck
+21Â more
B Szefczyk
C Bayly
C Kramer
C Whitehead
E Dyguda-Kazimierowicz
E Dyguda-Kazimierowicz
Edyta Dyguda-Kazimierowicz
J Meister
K Kramer
Karol M. Langner
M Connolly
M Connolly
MW Schmidt
RS Mulliken
S Jakobsen
UC Singh
W. Andrzej Sokalski
WA Sokalski
WA Sokalski
WA Sokalski
Wiktor L. Beker
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Polarization versus Temperature in Pyridinium Ionic Liquids
Author
Aparicio S.
Bandres I.
+29Â more
Becke A. D.
Borodin O.
Breneman C. M.
Brennecke J. E.
Chaban V.
Chaban V. V.
Chaban V. V.
Fedorov M. V.
Fernandes A. M.
Hallett J. P.
Hettige J. J.
Hirshfeld F. L.
Horvath I. T.
Hunt P. A.
Kim M. J.
Lee C. T.
Lei Z. G.
Lopes J. N. C.
Luo X. Y.
Maciel C.
Oleg V. Prezhdo
Oliveira M. B.
Ren Z.
Salanne M.
Schlegel H. B.
Szefczyk B.
van Rantwijk F.
Vitaly V. Chaban
Zhang X. X.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
DFT Study of the Energetic and Noncovalent Interactions between Imidazolium Ionic Liquids and Hydrofluoric Acid
Author
A. D. Miranda
Anthony J. L.
+40Â more
Boys F.
Cadena C.
Cammarata L.
Chaban V. V.
Chipot C.
Contreras-GarcĂa J.
Costa-Gomes M. F.
Damas G. B.
Delley B.
Delley B.
Dong K.
Ghobadi A. F.
Humphrey W.
Inada Y.
Izgorodina E. I.
J. M. Dominguez
Jalili A. H.
Johnson E. R.
Lei Z.
Lourenço T. C.
Maginn E. J.
Maginn E. J.
Marco Gallo
Marco V. Velarde
MartĂnez-Palou R.
MartĂnez-Palou R.
Morrow T. I.
P. A. Alonso
Panagiotopoulos A. Z.
Perdew J. P.
Pison L.
Pomelli C. S.
Prasad B. R.
Rai N.
Shi W.
Szefczyk B.
Tkatchenko A.
Wu H.
Zhang S.
Zhao Y.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
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