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9 research outputs found
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2
Author
A Fiser
A Jakalian
+39 more
AP Bento
AW Silva da
CR Vosmeer
DA Case
Daan P. Geerke
DD Yu
E Stjernschantz
EF Pettersen
Eko Aditya Rifai
F Pedregosa
F Sahigara
G Sliwoski
HGF Richter
HGF Richter
J Aqvist
J Srinivasan
J Wang
JA Maier
JD Chodera
JG Kirkwood
L Capoferri
L Perić-Hassler
M Dijk van
Marc van Dijk
MR Shirts
N Homeyer
Nico P. E. Vermeulen
NM O’Boyle
P Carrió
R Meier
RW Zwanzig
S Feng
S Genheden
S Lazareno
S Pronk
SM Soisson
T Hansson
W Humphrey
WL Jorgensen
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
A New Parameterization of an All-Atom Force Field for Cellulose
Author
ASM Wittmar
B Medronho
+50 more
BR Brooks
C Chen
CA Pena
CC Sun
CR Groom
D Kony
D Van Der Spoel
D Ye
DNS Hon
DW Wei
G Liu
G Lo Re
G Molnár
GL Strati
H Sun
HS Hansen
J Wang
J-Y Kim
JF Matthews
JV Vermaas
K Vanommeslaeghe
KH Meyer
KH Meyer
KN Kirschner
L Martínez
L Paoloni
L Perić-Hassler
M Diem
MJ Hwang
MP Oliveira
N Dizge
O Guvench
PB Sánchez
R Tiwari
RD Lins
S Chen
S Neyertz
S Nie
S Plimpton
T Endo
T Ishida
TM Shiga
W Huang
W Plazinski
X Wu
Y Nishiyama
Z Gong
Z Gong
Z Jin
Z Wu
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Mechanistic insight into the substrate specificity of 1,2-β-oligoglucan phosphorylase from Lachnoclostridium phytofermentans
Author
A Vagin
A Van Hoorebeke
+41 more
B Nidetzky
BL Cantarel
C Buchrieser
CN Pace
DA Yernool
E Krissinel
GN Murshudov
H Nakai
HR Powell
K Abe
L Perić-Hassler
M Hidaka
M Hidaka
M Kitaoka
M Kitaoka
M Kitaoka
M Kitaoka
M Nakajima
M Nakajima
M Nakajima
M Reichenbecher
MD Sintchak
MJ Bennett
MP Schlunegger
OH Lowry
P Emsley
R Kawahara
S Ladevèze
SS Macdonald
T Ishida
T Kawabata
T Nihira
TA Warnick
TC Terwilliger
WS Jung
X Robert
Y Honda
Y Yasutake
YK Kim
YW Nam
Z Otwinowski
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Vapor Pressures and Heats of Sublimation of Crystalline β-Cellobiose from Classical Molecular Dynamics Simulations with Quantum Mechanical Corrections
Author
Baron R.
Berendsen H. J. C.
+33 more
Berens P. H.
Bergenstråhle M.
Caleman C.
Chu S. S. C.
Darden T.
Essmann U.
G. Bussi D. D.
Gross A. S.
Guvench O.
Guvench O.
Hadden J. A.
Hardy R. J.
Hawlicka E.
Hess B.
Hess B.
Himmel M. E.
Humphrey W.
Jakob Wohlert
Karplus M.
Kirschner K. N.
Matthews J. F.
Moon R. J.
Nishiyama Y.
Oja V.
Paavilainen S.
Parrinello M.
Payne C. M.
Perić-Hassler L.
Sugita Y.
Thompson J. D.
van Gunsteren W. F.
Waheed Q.
Zhou H.-X.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Local Elevation Umbrella Sampling Applied to the Calculation of Alchemical Free-Energy Changes via λ-Dynamics: The λ-LEUS Scheme
Author
Abrams J. B.
Andersen H. C.
+78 more
Babin V.
Barker J. A.
Bennet C. H.
Berendsen H. J. C.
Berendsen H. J. C.
Berendsen H. J. C.
Berg J. M.
Beutler T. C.
Beutler T. C.
Bruckner S.
Bruckner S.
Buchner R.
Chen J.
Chiu S.-W.
Christ C. D.
Christ C. D.
Comer J.
Darve E.
Darve E.
Donnini S.
Donnini S.
Ehmler H.
Einstein A.
Gorard S.
Guo Z.
Habermann C.
Hansen H. S.
Hansen H. S.
Hansen H. S.
Harvey S. C.
Heinz T. N.
Hockney R. W.
Hoover W. G.
Huber T.
Hunter J. D.
Hünenberger P. H.
Hünenberger P. H.
Jarzynski C.
Jarzynski C.
Kirkwood J. G.
Kirkwood J. G.
Kirkwood J. G.
Knight J. L.
Knight J. L.
Kong X.
Kunz A.-P. E.
Kunz A.-P. E.
Laio A.
Lin Z.
Lin Z.
Lingenheil M.
Liu H.
Maragliano L.
Martyna G. J.
Noah S. Bieler
Nosé S.
Nosé S.
Oostenbrink C.
Paine G. H.
Perić-Hassler L.
Philippe H. Hünenberger
Rico Häuselmann
Rosso L.
Rosso L.
Ryckaert J.-P.
Schmid N.
Shirts M. R.
Sugita Y.
Swendsen R. H.
Tidor B.
Tironi I. G.
Torrie G. M.
van Gunsteren W. F.
Wu P.
Zheng L.
Zheng L.
Zheng L.
Zwanzig R. W.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Conformation and Dynamics at a Flexible Glycosidic Linkage Revealed by NMR Spectroscopy and Molecular Dynamics Simulations: Analysis of β- l
Author
Barnett C. B.
Baumann H.
+68 more
Berry J. M.
Best R. B.
Bock K.
Bock K.
Brooks B. R.
Bush C. A.
Cho C. H.
Corzana F.
Damberg P.
Davis D. G. A
Dowd M. K.
Eaton J. W.
Eklund R.
Elin Säwén
Engelsen S. B.
Feller S. E.
Findeisen M.
Freitas M. P.
Gabius H.-J.
Gonzalez-Outeiriño J.
Göran Widmalm
Hassel O.
Hatcher E.
Hayes M. L.
Hu H.
Hu H.
Jeffrey G. A.
Kjellberg A.
Kotsyubynskyy D.
Koźmiński W.
Kubota Y.
Kupče E̅.
Laatikainen R.
Landström J.
Lipari G.
Lycknert K.
Macura S.
Marchessault R. H.
Mardia K. V.
Meissner A.
Neuhaus D.
Olsson U.
Olsson U.
Ottiger M.
Pastor R. W.
Pereira C. S.
Perić-Hassler L.
Poppe L.
Robert Pendrill
Rossi C.
Rundlöf T.
Ryckaert J.-P.
Sattelle B. M.
Stejskal E. O.
Stenutz R.
Stott K.
Svishchev I. M.
Säwén E.
Thibaudeau C.
Thrippleton M. J.
Tjandra N.
Varki A.
Venable R. M.
Wolfe S.
Wu D. H.
Yeh I.-C.
Zerbetto M.
Zhou Z.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation
Author
A Jakalian
AW Sousa Da Silva
+77 more
B Hess
B Hess
Claudio M Soares
CM Masimirembwa
CR Vosmeer
DA Case
DA Smith
Daan P. Geerke
Danny Buitenhuis
E Stjernschantz
E Stjernschantz
F Iori
F Sahigara
FP Guengerich
FP Guengerich
GJ Sanderink
H Oldham
HA Carlson
HJC Berendsen
J Aqvist
J Hritz
J Kirchmair
J MacQueen
J Sridhar
J Sridhar
J Wang
Jan N. M. Commandeur
JK Racha
JL Durant
JW Ko
K Roy
K Shahrokh
KA Feenstra
L Cohen
L Perić-Hassler
LC Wienkers
LE Korhonen
Luigi Capoferri
M Hubert
M Katoh
M Kazui
MA Correia
Manuel Pastor
Marlies C. A. Verkade-Vreeker
MD Burke
MJ Karjalainen
MP Gleeson
N Nikolova
Nico P. E. Vermeulen
NM O'Boyle
O Korb
O Korb
P Carrió
P Vasanthanathan
P Vasanthanathan
R De Maesschalck
R Yuan
RW Hockney
S Ekins
S Lautraite
S Novotarskyi
S Rendic
S Sansen
SR Obach
T Omura
TA Halgren
U Essmann
US Cho
V Hornak
V Spaldin
VM Breinholt
W Busby
WL Jorgensen
X Wei
Y Cheng
Y Masubuchi
Y Yang
Publication venue
'Public Library of Science (PLoS)'
Publication date
Field of study
No full text
Crossref
Enhanced Conformational Sampling in Molecular Dynamics Simulations of Solvated Peptides: Fragment-Based Local Elevation Umbrella Sampling
Author
Allen M. P.
Babin V.
+89 more
Babin V.
Barnett C. B.
Bartels C.
Berendsen H. J. C.
Berendsen H. J. C.
Berendsen H. J. C.
Berne B. J.
Beutler T. C.
Chodera J. D.
Christen M.
Christen M.
Crippen G. M.
Darve E.
Darve E.
Darve E.
Daura X.
Daura X.
Eaton W. A.
Engkvist O.
Ensing B.
Ferrenberg A. M.
Feynman R. P.
Friedman R. A.
Fukunishi Y.
Geerke D. P.
Glover F.
Gnanakaran S.
Grubmüller H.
Halvor S. Hansen
Hamelberg D.
Hansen H. S.
Hansen H. S.
Heinz T. N.
Hockney R. W.
Hooft R. W. W.
Huber T.
Hünenberger P. H.
Jensen J. L. W. V.
Kabsch W.
Kannan S.
Kastenholz M.
Kumar S.
Kumar S.
Kuttel M. M.
Kästner J.
Kästner J.
Laio A.
Laio A.
Lapidus L. J.
Leitgeb M.
Lelièvre T.
Levy A. V.
Li H.
Marsili S.
Mezei M.
Muñoz V.
Naidoo K. J.
Oostenbrink C.
Paine G. H.
Perić-Hassler L.
Philippe H. Hünenberger
Piccinini E.
Qiu L.
Reif M. M.
Rick S. W.
Ryckaert J.-P.
Scott W. R. P.
Shell M. S.
Shen T.
Snow C. D.
Snow C. D.
Stern H. A.
Strümpfer J.
Tironi I. G.
Torrie G. M.
van der Vaart A.
van Gunsteren W. F.
van Gunsteren W. F.
van Gunsteren W. F.
van Gunsteren W. F.
Wang J.
Weber W.
Williams S.
Wu D.
Wu D.
Xavier Daura
Xu C.
Yu H.
Zwanzig R.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Computerized Models of Carbohydrates
Author
A Aabloo
A Bérces
+129 more
A Ernst
A Kwiecień
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD French
AD Hill
AK Nivedha
AL Spek
AR Ionescu
B Jeziorski
BL Foley
C Altona
C Camilloni
CAG Haasnoot
CB Barnett
CB Hűbschle
CL Fernandes
CR Groom
D Cremer
D Spoel Van Der
DA Rees
DC Phillips
DMM Jaradat
DW Jones
E Fadda
E Garrett
E Hatcher
ED Stevens
EJ Cocinero
EJ Cocinero
ER Caffarena
F Longchambon
G Rappenecker
G Widmalm
GA Jeffrey
GI Csonka
GN Ramachandran
GP Johnson
GP Johnson
HA Taha
HB Bürgi
HB Mayes
HJC Berendsen
I Maestre
I Tvaroška
J Snyder
J Zhang
J Řezáč
J-H Lii
J-H Lii
J-H Lii
J-H Lii
JC Martin
JD Kubicki
JF Matthews
JF Stoddart
K Gessler
K Goebel
K Mazeau
KN Kirschner
L Gross
L Perić-Hassler
L Schleifer
M Appell
M Añibarro
M Elstner
MK Dowd
MK Dowd
MK Dowd
MK Dowd
MK Dowd
ML DeMarco
N O’Boyle
NL Allinger
NL Allinger
NL Allinger
NT Wood
O Guvench
O Nimz
O Nimz
O Nimz
O Takahashi
PE Mason
PM Ivanov
Q Liu
Q Liu
R Kadirvelraj
RA Klein
RFW Bader
RJ Woods
RK Campen
RSJ Manley
RU Lemieux
S Ernst
S Patai
SB Engelsen
SD Styron
SJ Angyal
T Nakagawa
T Shen
T Shimanouchi
T Steiner
T Yui
TB Grindley
TS Koritsánszky
U Schnupf
U Schnupf
V Babin
V Ferretti
V Spiwok
W Saenger
WL Jorgensen
WM Rockey
X Biarnés
Y Nishiyama
Y Nishiyama
Y Takahashi
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref