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23 research outputs found

A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding Energies

Author: Baerends E. J.
Bally T.
Barnett R. N.
Becke A. D.
Becke A. D.
Becke A. D.
Clark T.
Cook M.
Curtiss L. A.
Density Functional Methods
Frisch M. J.
Gadea F. X.
Gianturco F. A.
Gill P. M. W.
Hiberty P.
Hiberty P. C.
Hrusak J.
Huber K. P.
Humbel S.
Jones R. O.
Lee C.
Merkle R.
Merkle R.
Merrill G. N.
Miehlich B.
Obrostrom L.
Parr R. G.
Perdew J. P.
Perdew J. P.
Ruiz E.
Savin A.
See
Slater J. C.
Topol I. A.
Tschinke V.
Vosko S. H.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

Predicting binding affinities of protein ligands from three-dimensional models: application to peptide binding to class I major histocompatibility proteins

Author: Buus S
Holm A
Lauemoller S L
Rognan D
Tschinke V
Publication venue
Publication date: 01/01/1999
Field of study

Copenhagen University Research Information System

De Novo Design Methods

Author: A Miranker
A Miranker
AP Johnson
AR Leach
BA Grzybowski
C Verlinde
CM Ho
CW Murray
D Bailey
DA Pearlman
DC Roe
DE Clark
DE Clark
DG Levitt
DJ Danziger
DK Gehlhaar
EK Kick
G Bless
G Lauri
G Schneider
G Schneider
G Schneider
GB Brady Jr
HJ Böhm
HJ Böhm
I Muegge
ID Kuntz
J Liang
J Moon
JD Hirst
JRH Tame
KP Peters
M Hendlich
M Stahl
MB Eisen
MC Lawrence
ML Verdonk
NP Todorov
PA Kollman
PJ Eddershaw
PJ Goodford
RA Laskowski
RD Cramer
RS Bohacek
RS Dewitte
SCH Pegg
SH Rotstein
SH Rotstein
T Blundell
T Honma
U Bruno
V Gillet
V Tschinke
VJ Gillet
Y Nishibata
Publication venue: 'Springer Science and Business Media LLC'
Publication date: 01/01/2003
Field of study

Interaction of Alkene Radical Cations with Solvent Molecules As Described with Density Functional Theory

Author: Baker J.
Becke A. D.
Becke A. D.
Biegler-Konig F. W.
Bouma W. J.
Buenker R. J.
Caldwell J.
Car R.
Gauld J. W.
Gaussian B.
Golding B. T.
Hertwig R.
Jorgensen W. L.
Köppel H.
Köppel H.
Laasonen K.
Laming G. J.
Lee C.
Marx D.
Marx D.
Merer A. J.
Perdew J. P.
Postma R.
Stephens W.
Troullier N.
Tschinke V.
Tuckerman M. E.
Ventura O. N.
Vosko S. H.
Yates B. F.
Zipse H.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

BUILDER v.2: Improving the chemistry of a de novo design strategy

Author: A. Itai
A. Itai
A.R. Leach
A.R. Leach
B.K. Shoichet
C.S. Ring
C.W. Ho
C.W. Ho
D.A. Pearlman
D.J. Bacon
D.J. Danziger
D.J. Danziger
D.N. Boobbyer
E.C. Meng
F.C. Berntein
G.E. Kellogg
H.-J. Böhm
H.-J. Böhm
I.D. Kuntz
J. Erickson
J.B. Moon
J.J. Baldwin
J.P. Ryckaert
J.T. Bolin
K. Appelt
M. Miranker
M.C. Lawrence
M.D. Miller
P.A. Bartlett
P.J. Goodford
P.S. Shenkin
P.Y.S. Lam
R.A. Lewis
R.A. Lewis
R.A. Lewis
R.A. Lewis
R.L. DesJarlais
R.M. Fine
R.S. Bohacek
S.H. Rotstein
S.H. Rotstein
T.E. Ferrin
V. Gillet
V. Tschinke
V.J. Gillet
W. Kabsch
W. Kabsch
W.C. Ripka
W.F. Gunsteren Van
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

Aluminum(III) Interactions with the Acidic Amino Acid Chains

Author: Battistiuzzi G.
Becke A. D.
Birchall J. D.
Birchall J. D.
Cotton F. A.
Deerfield II D. W.
Foster J. P.
Frisch M. J.
Ganrot P. O.
Garmer D. R.
Goyer R. A.
Gresh N.
Gresh N.
Hollosy M.
Johnson B. G.
Koening M. L.
Labanowsky J.
Lee C.
Macdonald T. L.
Macdonald T. L.
Martin R. B.
Meiri H.
Meiri H.
Nachshen D. A.
Reed A. E.
Silva J. J. R. F. D.
Stevens W. J.
Tschinke V.
Williams R. J. P.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

SYNOPSIS: SYNthesize and OPtimize System in Silico

A Novel In Silico

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

Author: Adamo C.
Adamo C.
Andersson S.
Angel L. A.
Baker J.
Becke A. D.
Becke A. D.
Becke A. D.
Becke A. D.
Becke A. D.
Becke A. D.
Boese A. D.
Boese A. D.
Boese A. D.
Boese A. D.
Chabinyc M. L.
Coote M. L.
Coote M. L.
Curtiss L. A.
Curtiss L. A.
Davico G. E.
Engel E.
Farneth W. E.
Fast P. L.
Filatov M.
Frisch M. J.
Frisch M. J.
Gomez-Balderas R.
Gonzales J. M.
Gonzales J. M.
Gritsenko O. V.
Guner V.
Hammer B.
Hamprecht F. A.
Handy N. C.
Hehre W. J.
Hoe W.-M.
Hohenberg P.
Hsu J. Y.
Hu W.-P.
Karasiev V. V.
Kohn W.
Kohn W.
Krieger J. B.
Krieger J. B.
Lee C.
Li Q. S.
Lynch B. J.
Lynch B. J.
Lynch B. J.
Lynch B. J.
Lynch B. J.
Martin J. M. L.
Martin J. M. L.
Menconi G.
Møller C.
Olmstead W. N.
Parthiban S.
Parthiban S.
Pellerite M. J.
Perdew J.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Pople J. A.
Proynov E.
Rey J.
Schmider H. L.
Slater J. C.
Staroverov V. N.
Stephens P. J.
Tao J.
Toulouse J.
Tschinke V.
Tucker S. C.
Viggiano A. A.
Villa J.
Voorhis T. V.
Wilson P. J.
Xu X.
Zhao Y.
Zhao Y.
Zhao Y.
Zhao Y.
Zhao Y.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

From Inhibitors of Lap to Inhibitors of Pal

Author: A Hillisch
A Skolaut
A Taylor
A Taylor
A Taylor
A Taylor
A Taylor
A Wild
A Wild
AC Anderson
B Langer
B Langer
B Schuster
B Szefczyk
C Appert
CN Sarkissian
CS Scott
D Eisenberg
D Rother
DA Pearlman
DA Pearlman
DC Roe
DK Gehlhaar
E Bayer
E Dyguda
EL Smith
ER Stadtman
F Ooms
G Harth
G Harth
G Jones
G Jones
G Naray-Szabo
G Pulido-Cejudo
GM Kishore
GM Morris
H Gohlke
H Kim
H Ritter
H Sauer
H Umezawa
H-J Böhm
H-J Böhm
H-J Böhm
H-J Böhm
HJ Böhm
HS Gill
I Muegge
I Muegge
J Beninga
J Grembecka
J Grembecka
J Grembecka
J Grembecka
J Zon
J Zoň
JA Colanduoni
JB Moon
JC Calabrese
K Tachibana
KE Goodwill
KH Gardner
L Berlicki
L Berlicki
L Maier
L Pauling
L Pauling
LE Chirlian
M Baedeker
M Drag
M Jacobsson
M Rarey
MB Eisen
MD Eldridge
ML Verdonk
MM Yamashita
N Strater
N Strater
P Kirkpatrick
PJ Lea
PS Charifson
R Abagyan
R Wang
R Wang
RA Friesner
RA Ronzio
RD Taylor
RJ Almassy
Rotstein SH
RS Bohacek
RS Bohacek
RS DeWitte
RS DeWitte
SF Boys
SH Liaw
SH Rotstein
SK Gupta
TA Halgren
TF Schwede
TJA Ewing
TJA Ewing
V Gillet
V Kanelis
V Tschinke
WA Sokalski
WA Sokalski
WL Jorgensen
Y Nishibata
Ł Berlicki
Publication venue: 'Springer Science and Business Media LLC'
Publication date: 01/01/2007
Field of study

core

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