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5 research outputs found
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
Author
A Cavalli
A Jakalian
+96 more
A Jakalian
A Klamt
A Klamt
A Klamt
A Schäfer
A Schäfer
AD Becke
BH Besler
BL Tembe
C Hampel
CD Christ
CH Bennett
CI Bayly
CJ Woods
CLD Gibb
CLD Gibb
DA Case
DA Pearlman
Daniela Cioloboc
DE Woon
F Eckert
F Eckert
F Jensen
F Weigend
F Weigend
F Weigend
F Weigend
FR Beierlein
G König
H Gohlke
H Sun
H-J Werner
H-X Zhou
HJC Berendsen
HS Muddana
J Antony
J Heimdal
J Michel
J Pipek
J Tao
J Wereszczynski
JG Kirkwood
JM Dieterich
JM Wang
Joakim Brorsson
JP Perdew
JP Ryckaert
K Eichkorn
K Eichkorn
K Raha
L Hu
M Kaukonen
M Sierka
MH Olsson
Milica Andrejić
MJ Frisch
MR Shirts
MR Shirts
NV Plotnikov
O Treutler
P Mikulskis
P Söderhjelm
P Söderhjelm
P Söderhjelm
P Söderhjelm
Paulius Mikulskis
Pär Söderhjelm
R Ahlrichs
R Polly
R Sure
RA Mata
RH Wood
Ricardo A. Mata
RWJ Zwanzig
S Genheden
S Genheden
S Genheden
S Genheden
S Grimme
S Grimme
S Grimme
S Grimme
Sakshi Khare
Samuel Genheden
T Darden
T Helgaker
T Steinbrecher
T Wesolowski
TA Halgren
TH Dunning
TH Rod
U Ryde
Ulf Ryde
WL Jorgensen
WL Jorgensen
X Wu
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
Full text link
Crossref
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
Author
A Klamt
A Nicholls
+47 more
A Nicholls
AD Becke
AV Marenich
AV Marenich
B Brooks
Bernard R. Brooks
BR Brooks
CH Bennett
CW Kehoe
D Min
DL Mobley
DL Mobley
FR Beierlein
Frank C. Pickard
G König
G König
G König
G König
Gerhard König
HL Woodcock III
HS Muddana
J Heimdal
J Reinisch
J Tomasi
JP Guthrie
JPM Jambeck
K Vanommeslaeghe
M Liptak
MS Lee
MT Geballe
MT Geballe
O Beckstein
PC Hariharan
PV Klimovich
R Ribeiro
RW Zwanzig
SJ Fox
T Darden
TH Dunning Jr
TH Rod
TH Rod
W Yang
WL Jorgensen
Y Sugita
Y Zhao
Y Zhao
Ye Mei
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
A computational approach for designing D-proteins with non-canonical amino acid optimised binding affinity
Author
A Toukmaji
AE Rabideau
+46 more
BJ Bruno
C Wolf
CH Wu
CK Nickl
Claudio M. Soares
D Gfeller
D Li
DA Case
DJ Cole
DJ Mandell
DM Veine
EF Pettersen
FR Beierlein
G Kreil
G Vriend
GE Crooks
HC Lee
HJC Berendsen
IV Khavrutskii
J Brugidou
J Schymkowitz
JM Gibson
JP Ryckaert
K Mandal
K Omidfar
L Luo
M Feig
M Lawrenz
Maryam Sayadi
MH Rashid
Michael Garton
MT Weinstock
MV Shapovalov
PC Su
PD Renfrew
Philip M. Kim
RN Parker
S Chaudhury
S Gonen
S Rudiger
SD Solomon
T Steinbrecher
TN Schumacher
TS Young
V Hornak
X Liang
Publication venue
'Public Library of Science (PLoS)'
Publication date
Field of study
No full text
Crossref
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections
Author
A Becke
A Klamt
+79 more
AC Lee
AG Skillman
Andrew C. Simmonett
AV Marenich
AV Marenich
B Brooks
B Lin
B Miehlich
Bernard R. Brooks
BR Brooks
C Cave-Ayland
C Lee
C Sampson
CA Lipinski
CH Bennett
DA McQuarrie
DD Perrin
DL Mobley
EC Dybeck
F Tofoleanu
Florentina Tofoleanu
FR Beierlein
Frank C. Pickard
G König
G König
G König
G König
Gerhard König
GM Torrie
HKH Jr
J Heimdal
Jay W. Ponder
JG Speight
JM Turney
Juyong Lee
K Vanommeslaeghe
König Gerhard
L Wang
M Bausch
M Kunieda
M Liptak
M Zacharias
MA Ollson
MD Tissandier
MH Abraham
MJ Frisch
MR Shirts
MT Geballe
N Bhatnagar
NC Handy
P Mikulskis
PS Hudson
PS Hudson
Q Du
R Casasnovas
RF Ribeiro
RW Zwanzig
S Genheden
S Zhang
SJ Fox
T Darden
T Ingram
T Rodinger
TC Beutler
TH Dunning
U Ryde
V Verdolino
W Fan
W Fan
WG Hoover
WL Jorgensen
WM Hoe
X Jia
Y Sugita
Y Sugita
Y Zhao
Y Zhao
YF Hu
Yihan Shao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
Author
A Becke
A Klamt
+121 more
A Nicholls
A Villa
AC Simmonett
AC Simmonett
Andrew C. Simmonett
AV Marenich
B Brooks
Bernard R. Brooks
BL Tembe
BR Brooks
C Cave-Ayland
C Lee
C Sampson
CH Bennett
CJ Woods
CW Kehoe
D Min
D Min
D Riccardi
DL Mobley
DL Mobley
DL Mobley
E Gallicchio
E Neria
EC Dybeck
FC Pickard
Florentina Tofoleanu
FR Beierlein
Frank C. Pickard
G König
G König
G König
G König
G König
G König
G König
G König
Gerhard König
H Hu
H Hu
H Hu
H Li
HL Woodcock III
HM Senn
HS Muddana
I Polyak
J Gao
J Gao
J Gao
J Heimdal
J Kästner
J Lee
J MacCallum
J Michel
J Reinisch
J Stewart
Jing Huang
JP Guthrie
JP Guthrie
Juyong Lee
K Nam
K Vanommeslaeghe
KE Shaw
M Dewar
M Dewar
M Elstner
M Kah
M Kolb
M Lawrenz
M Zacharias
M Štrajbl
MA Ollson
Michael Jones
MP Repasky
MR Reddy
MR Reddy
MT Geballe
MT Geballe
NV Plotnikov
O Beckstein
P Kollman
P Mikulskis
Pavlo O. Dral
PO Dral
PO Dral
PS Hudson
PS Hudson
PV Klimovich
R Ribeiro
R Wolfenden
RV Stanton
RW Zwanzig
S Bruckner
S Genheden
S Genheden
S Grimme
S Grimme
S Piana
Samarjeet Prasad
SJ Fox
T Darden
T Risthaus
T Tuttle
T Wesolowski
TH Rod
TH Rod
U Ryde
V Luzhkov
W Thiel
W Thiel
W Weber
W Yang
W Yang
Walter Thiel
WF Van Gunsteren
WL Jorgensen
X Jia
X Zeng
Y Shao
Y Sugita
Yihan Shao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref