17 research outputs found
Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization
- Publication venue
- 'Royal Society of Chemistry (RSC)'
- Publication date
- 01/10/2005
- Field of study
Optimal control design of Laser Pulses for mode Specific vibrational Excitation in an enzyme-substrate complex
- Publication venue
- 'Elsevier BV'
- Publication date
- 01/01/2010
- Field of study
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
- Publication venue
- Publication date
- 01/01/2003
- Field of study
Large-Scale Density Functional Theory Transition State Searching in Enzymes
- Publication venue
- 'American Chemical Society (ACS)'
- Publication date
- Field of study
Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry
- Author
- A Crespo
- AD Becke
- AD MacKerell
- AJ Stone
- B Hess
- BR Brooks
- C Steinmann
- C Steinmann
- C Steinmann
- Casper Steinmann
- CW Murray
- D Van Der Spoel
- DG Fedorov
- DG Fedorov
- DG Fedorov
- DG Fedorov
- DG Fedorov
- DG Fedorov
- DG Fedorov
- DG Fedorov
- DG Fedorov
- DG Fedorov
- DG Fedorov
- Dmitri G. Fedorov
- F Claeyssens
- F Claeyssens
- Freddie Salsbury
- H Li
- HR Leverentz
- J Antony
- J Gao
- J Gao
- Jan H. Jensen
- JP Furtado
- K Kitaura
- K Liu
- KE Ranaghan
- KE Ranaghan
- L Huang
- L Schrodinger
- LH Hu
- M Sato
- M Svensson
- MD Hanwell
- MM Davidson
- MS Gordon
- MS Gordon
- N Asada
- P Otto
- P Söderhjelm
- PD Lyne
- PJ Stephens
- PN Day
- RA Friesner
- RH Hertwig
- RJ Hall
- RM Minikis
- S Dapprich
- S Hua
- S Marti
- SE Worthington
- SM W
- T Ishida
- T Ishikawa
- T Nagata
- T Sawada
- TH Dunning Jr
- TJ Dolinsky
- TJ Dolinsky
- TJ Frankcombe
- W Guo
- WH Lee
- WL Jorgensen
- Y Komeiji
- YM Chook
- YS Lee
- Publication venue
- 'Public Library of Science (PLoS)'
- Publication date
- Field of study
The Catalytic Strategy of P-O Bond-Cleaving Enzymes: Comparing E co
- Author
- Adams
- Ahlrichs
- Baldwin
- Becke
- Benkovic
- Benkovic
- Brooks
- Bruice
- Buchholz
- Bugg
- Bunton
- Claeyssens
- Cleland
- Cox
- Dupureur
- Etienne-Manneville
- Fischer
- Fischer
- Frey
- Gao
- Garcia-Viloca
- Grigorenko
- Grigorenko
- Groll
- Haldane
- Halford
- Harvey
- Himo
- Horton
- Horton
- Imhof
- Jackson
- Johnson
- Karplus
- Ke
- Kirby
- Kirby
- Kitchen
- Kovall
- Kumamoto
- Lee
- Lind
- Martin
- Michaelis
- Miller
- Nakai
- Nanda
- Nemukhin
- Pauling
- Pauling
- Perona
- Pingoud
- Ramos
- Ranaghan
- Riccardi
- Röthlisberger
- Sam
- Schildkraut
- Schroeder
- Schwarzl
- Schwarzl
- Senn
- Siegbahn
- Smith
- Stanford
- Stephens
- Sweeney
- Szefczyk
- Teru
- Thiel
- Trentham
- Vetter
- Vosko
- Warshel
- Waszkowycz
- Waszkowycz
- Waszkowycz
- Westheimer
- Westheimer
- Williams
- Winkler
- Zahran
- Publication venue
- 'Wiley'
- Publication date
- Field of study
Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling
- Author
- A Bassan
- A Crespo
- A Crespo
- A Fersht
- A Imberty
- A Kohen
- A Lodola
- A Shurki
- A Vaart Van der
- A Warshel
- A Warshel
- A Warshel
- AD French
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AJ Mulholland
- AJ Mulholland
- AJ Mulholland
- AJ Mulholland
- AR Dinner
- B Kuhlman
- B Meunier
- B Roux
- B Szefczyk
- BC Kim
- BR Brooks
- C Alhambra
- CF Wong
- CJ Woods
- CL Brooks III
- CM Bathelt
- CM Bathelt
- CM Bathelt
- CRW Guimarães
- CRW Guimarães
- D Das
- D Riccardi
- DA Case
- DG Xu
- DJ Price
- DK Remler
- E Harder
- E Neria
- F Claeyssens
- F Himo
- F Ogliaro
- F Ogliaro
- FP Guengerich
- G Monard
- G Tresadern
- GA Cisneros
- GA Kaminski
- GA Kaminski
- GA Kaminski
- GD Ruggiero
- GH Li
- H Guo
- H Park
- HL Woodcock
- HM Berman
- I Antes
- IV Vorobyov
- J AÅqvist
- J Bentzien
- J Florian
- J Gumbart
- J Khandogin
- J Khandogin
- JA McCammon
- JC Hermann
- JC Hermann
- JC Hermann
- JC Phillips
- JC Schoneboom
- JL Gao
- JL Gao
- JN Harvey
- JP McNamara
- JW Ponder
- JW Ponder
- JZ Pu
- JZ Pu
- JZ Pu
- K Nam
- K Yoshizawa
- KB Cho
- KE Ranaghan
- KE Ranaghan
- KE Ranaghan
- L Jensen
- L Masgrau
- L Ridder
- L Ridder
- L Ridder
- L Ridder
- LD Schuler
- M Dittrich
- M Eichinger
- M Garcia-Viloca
- M Garcia-Viloca
- M Karplus
- M Karplus
- M Pirmohamed
- M Schaefer
- M Strajbl
- MA Cunningham
- MHM Olsson
- MHM Olsson
- MJ de Groot
- MJ Field
- MJ Field
- MP Gleeson
- MS Lee
- MS Lee
- MSP Sansom
- N Ferre
- N Foloppe
- N Gresh
- N Reuter
- P Amara
- P Carloni
- P Ferrara
- P Kast
- P Schaefer
- P Varnai
- PD Lyne
- PD Lyne
- PH Konig
- PY Ren
- Q Cui
- Q Cui
- R Car
- R Elber
- RA Friesner
- S Antonczak
- S Bjelic
- S Hur
- S Hur
- S Hur
- S Martì
- S Martì
- S Martì
- S Martì
- S Martì
- S Martì
- S Park
- S Patel
- S Shaik
- SE Feller
- SJ Weiner
- SP de Visser
- SP de Visser
- SP Greatbanks
- T Borowski
- T Lazaridis
- TC Bruice
- TD Poulsen
- TE Cheatham III
- TE Cheatham III
- TE Cheatham III
- U Mayor
- U Röthlisberger
- V Daggett
- V Guallar
- VM Anisimov
- W Im
- WD Cornell
- WL Jorgensen
- WL Jorgensen
- WL Jorgensen
- WP Im
- WRP Scott
- X Assfeld
- X Prat-Resina
- YK Zhang
- YK Zhang
- YS Lee
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/2007
- Field of study
Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling
- Author
- A Bassan
- A Crespo
- A Crespo
- A Fersht
- A Imberty
- A Kohen
- A Lodola
- A Shurki
- A Vaart Van der
- A Warshel
- A Warshel
- A Warshel
- AD French
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AJ Mulholland
- AJ Mulholland
- AJ Mulholland
- AJ Mulholland
- AR Dinner
- B Kuhlman
- B Meunier
- B Roux
- B Szefczyk
- BC Kim
- BR Brooks
- C Alhambra
- CF Wong
- CJ Woods
- CL Brooks III
- CM Bathelt
- CM Bathelt
- CM Bathelt
- CRW Guimarães
- CRW Guimarães
- D Das
- D Riccardi
- DA Case
- DG Xu
- DJ Price
- DK Remler
- E Harder
- E Neria
- F Claeyssens
- F Himo
- F Ogliaro
- F Ogliaro
- FP Guengerich
- G Monard
- G Tresadern
- GA Cisneros
- GA Kaminski
- GA Kaminski
- GA Kaminski
- GD Ruggiero
- GH Li
- H Guo
- H Park
- HL Woodcock
- HM Berman
- I Antes
- IV Vorobyov
- J AÅqvist
- J Bentzien
- J Florian
- J Gumbart
- J Khandogin
- J Khandogin
- JA McCammon
- JC Hermann
- JC Hermann
- JC Hermann
- JC Phillips
- JC Schoneboom
- JL Gao
- JL Gao
- JN Harvey
- JP McNamara
- JW Ponder
- JW Ponder
- JZ Pu
- JZ Pu
- JZ Pu
- K Nam
- K Yoshizawa
- KB Cho
- KE Ranaghan
- KE Ranaghan
- KE Ranaghan
- L Jensen
- L Masgrau
- L Ridder
- L Ridder
- L Ridder
- L Ridder
- LD Schuler
- M Dittrich
- M Eichinger
- M Garcia-Viloca
- M Garcia-Viloca
- M Karplus
- M Karplus
- M Pirmohamed
- M Schaefer
- M Strajbl
- MA Cunningham
- MHM Olsson
- MHM Olsson
- MJ de Groot
- MJ Field
- MJ Field
- MP Gleeson
- MS Lee
- MS Lee
- MSP Sansom
- N Ferre
- N Foloppe
- N Gresh
- N Reuter
- P Amara
- P Carloni
- P Ferrara
- P Kast
- P Schaefer
- P Varnai
- PD Lyne
- PD Lyne
- PH Konig
- PY Ren
- Q Cui
- Q Cui
- R Car
- R Elber
- RA Friesner
- S Antonczak
- S Bjelic
- S Hur
- S Hur
- S Hur
- S Martì
- S Martì
- S Martì
- S Martì
- S Martì
- S Martì
- S Park
- S Patel
- S Shaik
- SE Feller
- SJ Weiner
- SP de Visser
- SP de Visser
- SP Greatbanks
- T Borowski
- T Lazaridis
- TC Bruice
- TD Poulsen
- TE Cheatham III
- TE Cheatham III
- TE Cheatham III
- U Mayor
- U Röthlisberger
- V Daggett
- V Guallar
- VM Anisimov
- W Im
- WD Cornell
- WL Jorgensen
- WL Jorgensen
- WL Jorgensen
- WP Im
- WRP Scott
- X Assfeld
- X Prat-Resina
- YK Zhang
- YK Zhang
- YS Lee
- Publication venue
- 'Springer Fachmedien Wiesbaden GmbH'
- Publication date
- 01/01/2007
- Field of study
In Silico Strategies Toward Enzyme Function and Dynamics
- Author
- Abdel-Azeim
- Abraham
- Acevedo
- Adcock
- Agarwal
- Agarwal
- Agarwal
- Ahlström
- Alfonso-Prieto
- Amaro
- Anfinsen
- Ardèvol
- Banáš
- Barducci
- Becke
- Becke
- Becke
- Beeman
- Benighaus
- Benighaus
- Berendsen
- Berendsen
- Biarnés
- Boehr
- Bolhuis
- Borbulevych
- Born
- Bouvignies
- Brunk
- Bu
- Bucher
- Campbell
- Cerutti
- Chen
- Chng
- Chung
- Cieplak
- Claeyssens
- Claeyssens
- Clementi
- Colombo
- Cornell
- Cramer
- Crehuet
- Cui
- Dal Peraro
- Dang
- de Marco
- de Oliveira
- de Oliveira
- Dellago
- Deng
- Deng
- Dewar
- Dewar
- Dickson
- Dreuw
- Dyson
- Eisenmesser
- Eisenmesser
- Elstner
- Ensing
- Estácio
- Evans
- Eyring
- Faver
- Faísca
- Fenimore
- Fersht
- Fischer
- Flomenbom
- Frauenfelder
- Fushinobu
- Gallicchio
- Gao
- Garcia-Viloca
- Gear
- Geerke
- Giraldo
- Grossman
- Gáspári
- Haldane
- Hamelberg
- Hampton
- Hansmann
- He
- Henzler-Wildman
- Henzler-Wildman
- Henzler-Wildman
- Himo
- Horiuti
- Hornak
- Hritz
- Höltje
- Hünenberger
- Jaramillo
- Jarzynski
- Jencks
- Jiménez
- Jorgensen
- Jorgensen
- Jorgensen
- Kamerlin
- Kamerlin
- Kamerlin
- Kamerlin
- Karplus
- Karplus
- Ke
- Ke
- Kirkpatrick
- Klinman
- Koshland
- Koshland
- Kumar
- Kunz
- Kästner
- Kästner
- Kästner
- Kästner
- Laino
- Laio
- Lamoureux
- Lamoureux
- Lee
- Leone
- Liao
- Lin
- Lipparini
- Liu
- Loncharich
- Lonsdale
- Lopes
- Lu
- Luque
- Mackerell
- MacKerell
- MacKerell
- Mackerell
- Mahoney
- Marenich
- Masterson
- Mata
- McGeagh
- McGeagh
- Mennucci
- Mesecar
- Metropolis
- Mikołajczyk
- Mulholland
- Neet
- Norberg
- Noé
- Okur
- Olsson
- Onufriev
- Onufriev
- Panek
- Park
- Parker
- Patel
- Pauling
- Pauling
- Perez
- Pervushin
- Pingali
- Pisliakov
- Ponder
- Ponder
- Potestio
- Prat-Resina
- Pu
- Qian
- Quaytman
- Radzicka
- Ramanathan
- Ranaghan
- Ranaghan
- Ren
- Ren
- Repasky
- Rick
- Roitberg
- Rosta
- Roux
- Saebo
- Schaefer
- Scheraga
- Schlick
- Schlick
- Schramm
- Schramm
- Schwartz
- Scott
- Senn
- Senn
- Shaik
- Shavitt
- Siegbahn
- Siegbahn
- Singh
- Skinner
- Solomatin
- Steindal
- Stewart
- Sugita
- Sullivan
- Sutcliffe
- Sutcliffe
- Svensson
- Swope
- Szefczyk
- Tachikawa
- Taketomi
- Takuya
- Thiel
- Théry
- Tian
- Tokuriki
- Tomasi
- Tompa
- Tompa
- Torrie
- Tozer
- Tuckerman
- Tuinstra
- Ufimtsev
- van Gunsteren
- Vendruscolo
- Verlet
- Vijayan
- Vreven
- Vreven
- Wang
- Wang
- Wang
- Wang
- Wang
- Warshel
- Warshel
- Warshel
- Warshel
- Warshel
- Weinan
- Wesolowski
- Whitford
- Wickstrom
- Wigner
- Wohlert
- Woiczikowski
- Wolfenden
- Woodcock
- Wu
- Xiong
- Xu
- Yadid
- Yang
- York
- Zhang
- Zhang
- Zhang
- Zhao
- Zhao
- Zhou
- Zuckerman
- Publication venue
- 'Elsevier BV'
- Publication date
- 01/01/2012
- Field of study
Mixed Quantum-Classical Calculations in Biological Systems
- Author
- A Caflisch
- A Crespo
- A Crespo
- A Crespo
- A Warshel
- ACC Frasch
- AE Roitberg
- AE Roitberg
- AG Watts
- B Roux
- B Szefczyk
- C Chagas
- C Jarzynski
- C Simmerling
- CC Galopin
- CRW Guimaraes
- D Riccardi
- DA Case
- DA Case
- F Costa
- F Maseras
- F Villalta
- GM Seabra
- H Guo
- H Kloosterman
- H Xiong
- IB Bersuker
- J Kaminsky
- J Michel
- J Wang
- JE Basner
- JJ Ruiz-Pernia
- JL Gao
- JP Perdew
- JP Perdew
- JWP Pengyu Ren
- K Coutinho
- K Vamvaca
- KE Ranaghan
- KW Sattelmeyer
- M Elstner
- MAJ Ferguson
- MJ Field
- MJ Field
- N Reuter
- P Kast
- P Ren
- PH Konig
- PM Dewick
- PN Day
- PR Andrews
- R Affentranger
- R Jono
- RPF Schenkman
- S Kumar
- S Kumar
- S Marti
- S Marti
- S Marti
- S Schenkman
- S Schenkman
- SAD Marothy
- SE Worthington
- SE Worthington
- T Borowski
- T Frauenheim
- UC Singh
- V Hornak
- V Hornak
- VL Pereira-Chioccola
- WL Jorgensen
- XD Zhang
- Y Duan
- YK Zhang
- YM Chook
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/2009
- Field of study