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13 research outputs found
A QM/MM study of the binding of RAPTA ligands to cathepsin B
Author
A Alex
A Bergamo
+77Â more
A Casini
A Casini
A Casini
A Casini
A Khandelwal
A Khandelwal
A Klamt
A Klamt
A Onufriev
A Schäfer
A Schäfer
A Warshel
AD Becke
AD Phillips
Antonella Ciancetta
B Kuhn
BH Besler
C Scolaro
C Scolaro
CG Hartinger
CG Hartinger
CI Bayly
CS Allardyce
DA Case
E Sigfridsson
F Beierlein
F Gräter
F Jensen
F Weigend
G Sava
G Sava
H Li
H Senn
HJC Berendsen
J Bravo
J Shi
J Wang
J Wang
JE Koblinski
JM Rademaker-Lakhai
JM Tao
JP Ryckaert
K Eichkorn
K Eichkorn
K Raha
L Hu
LC Menikarachchi
LJ Bartolotti
M Brindell
M Groessl
M Kaukonen
M Retegan
M Svensson
M Wang
MJ Clarke
MJ Clarke
ML Connolly
NI Reuter
O Treutler
P Schluga
P Söderhjelm
PA Kollman
PJ Dyson
PJ Hay
RH Hertwig
S Mohanam
S Nobili
Samuel Genheden
T Darden
T Gianferrara
U Essmann
U Ryde
U Ryde
Ulf Ryde
WD Cornell
WL Jorgensen
YK Yan
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
Full text link
Crossref
Optimizing artificial neural network models for metabolomics and systems biology: an example using HPLC retention index data
Author
David F Grant
Dennis W Hill
+11Â more
Hall LH
Hall LH
Kier LB
L Mark Hall
Lochana C Menikarachchi
Lowell H Hall
Menikarachchi LC
Ming-Hui Chen
Rumelhart DE
Taylor JB
Zupon J
Publication venue
'Future Science Ltd'
Publication date
Field of study
No full text
Crossref
Speedy Colorful Subtrees
Author
B Cherkassky
DS Wishart
+16Â more
F Rasche
F Rasche
H Shen
I Rauf
K DĂĽhrkop
K DĂĽhrkop
LC Menikarachchi
M Meringer
M Rojas-ChertĂł
R Tautenhahn
S Böcker
S Böcker
S Böcker
T Kind
T Nishioka
T Pluskal
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Fragmentation Trees Reloaded
Author
DS Wishart
F Allen
+28Â more
F Hufsky
F Hufsky
F Rasche
F Rasche
GJ Patti
H Horai
I Rauf
J Senior
K DĂĽhrkop
K Scheubert
LC Menikarachchi
M Baker
M Gerlich
M Meringer
M Rojas-ChertĂł
MA Cooper
MA Stravs
MN Thaker
N Jaitly
O Yanes
R Zubarev
S Böcker
S Böcker
S Wolf
T Kind
T Nishioka
T Pluskal
W Demuth
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Metabolite profiling and beyond: approaches for the rapid processing and annotation of human blood serum mass spectrometry data
Author
A Roux
AA Vaughan
+30Â more
AC Nelson
AJ Williams
C Smith
DJ Creek
DP Jones
DS Wishart
G GĂĽrdeniz
H Horai
J Holmer-Jensen
Jan Stanstrup
L Sumner
Lars Ove Dragsted
LC Menikarachchi
LM Hall
M Creer
M Croset
M Gerlich
M Kanehisa
Michael Gerlich
MJ Pete
PG Boswell
PG Boswell
R Tautenhahn
S Neumann
S Wolf
Steffen Neumann
T Kind
WB Dunn
Y Cao
Z Lei
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Inhibitor Discovery of Full-Length New Delhi Metallo-β-Lactamase-1 (NDM-1)
Author
AD Becke
Andrew R. Dalby
+40Â more
Bingzheng Shen
BR Brooks
C Lee
D Yong
DA Williamson
G Cornaglia
G Garau
GG Hammond
H Yang
H Zhang
Heng Zheng
Hui Chen
J Koska
J Wachino
JG Moloughney
Jiao Chen
JM Rolain
KE Riley
KK Kumarasamy
L Poirel
LC Menikarachchi
M Galleni
M Levy
N Laraki
P Hohenberg
P Sherwood
PW Thomas
Q Hao
RC Moellering Jr
RP Ambler
SJ Teague
TF Ververs
W Jamal
Xin Cao
Xingzhen Lao
Y Guo
Y Kim
Yan Yu
Yongliang Fang
Yun Shi
Publication venue
'Public Library of Science (PLoS)'
Publication date
Field of study
No full text
Crossref
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics
Author
A Kumar
A Roux
+46Â more
A Scalbert
Andrew D Hanson
Christopher S Henry
CS Henry
CS Henry
D Weininger
E Bolton
E Schymanski
F Matsuda
F Mu
GJ Patti
H Horai
H Nam
H Shen
I Sánchez-Moreno
IM Keseler
J Gao
J González-Lergier
J-K Weng
James G Jeffryes
JM Foster
K Fenner
Keith E J Tyo
KV Jayaseelan
L Li
LC Menikarachchi
Linda J Broadbelt
M Heinonen
M Kanehisa
M Lang
MJL De Groot
Mona Elbadawi-Sidhu
NM O’Boyle
O Fiehn
O Frelin
Oliver Fiehn
R Dromms
Ricardo L Colastani
S Heller
S Stein
S Wolf
T Jewison
T Kind
Thomas D Niehaus
Tobias Kind
Y Moriya
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Metabolomics and lipidomics using traveling-wave ion mobility mass spectrometry
Author
A Shevchenko
AA Shvartsburg
+62Â more
AA Shvartsburg
AB Kanu
AD Malkar
AS Woods
BT Ruotolo
C Lapthorn
CA Smith
CW Damen
DR Hernandez
DS Wishart
E Fahy
EL Harry
F Fernandez-Lima
F Lanucara
F Zhang
G Kaur-Atwal
G Paglia
G Paglia
G Paglia
G Paglia
GB Gonzales
Giuseppe Astarita
Giuseppe Paglia
GJ Dear
HA Brown
HI Kim
I Campuzano
I Michaelevski
J Castro-Perez
J Leng
JA Silveira
JC May
JC May
JP Williams
K Giles
K Giles
K Kaplan
K Michelmann
K Skraskova
KM Hines
L Ahonen
L Dong
LC Menikarachchi
LS Fenn
M Kliman
M Witting
MF Bush
MR Wenk
O Quehenberger
O Quehenberger
P Dwivedi
P Dwivedi
PJ Hart
PR Baker
SN Jackson
T Kind
T Pacini
TP Lintonen
V Domalain
V Shah
WP Chong
YM Ibrahim
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Advancing internal exposure and physiologically-based toxicokinetic modeling for 21st-century risk assessments
Author
A Grech
A Paini
+73Â more
A Planchart
A Richard
B Ingle
B Wetmore
B Wetmore
B Wetmore
B Wetmore
Barbara A. Wetmore
C Emond
D Huizer
D Rotroff
DA Sarigiannis
DE Leahy
E McLanahan
E McLanahan
E Schymanski
Elaine A. Cohen Hubal
F Fischer
FJ Jongeneelen
G Ankley
G Camenisch
H El-Masri
H Jones
Hisham El-Masri
J Armitage
J Campbell
J Rager
J Sluka
J Sobus
J Wambaugh
JG Bessems
John F. Wambaugh
Jon R. Sobus
Jon R. Sobus
K Brown
Katherine A. Phillips
L Clark
LA Low
LC Menikarachchi
M Jamei
M Jamei
M Jamei
M Krauss
M Strynar
M Verner
MN Jasper
N Kleinstreuer
N Kleinstreuer
N Sipes
National Academies of Sciences Engineering, and Medicine.
P Poulin
Q Zang
R Judson
R Kavlock
R McMahen
R Thomas
R Tice
RG Pearce
RS Obach
S Cheng
S Coecke
S Dagnino
S Haddad
S Newton
S Scholz
SM Bell
Tina Bahadori
V Lukacova
W Chiu
W Schmitt
WA Chiu
Y Go
Y Tan
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules
Author
A Warshel
AL Ankudinov
+81Â more
AL Ankudinov
AM Flank
B Loll
C Bouldin
CA Ashley
CE Dykstra
CG Broyden
CW Hoganson
D Goldfarb
DA Pantazis
DE Sayers
DF Shanno
E Schlodder
EA Stern
Eduardo M. Sproviero
EM Sproviero
EM Sproviero
EM Sproviero
EM Sproviero
EM Sproviero
EM Sproviero
EM Sproviero
Enrique R. Batista
F Maseras
G Hendry
G Hendry
Gary W. Brudvig
GW Brudvig
H Dau
H Dau
HB Schlegel
HH Thorp
J Limburg
J Messinger
J Messinger
J Yano
J Yano
J Yano
JA Gascon
JA Gascon
JE Sarneski
JH Robblee
JHA Nugent
José A. Gascón
JP McEvoy
KN Ferreira
L Noodleman
L Noodleman
L Noodleman
L Noodleman
L Versluis
LC Menikarachchi
LY Fan
M Haumann
M Haumann
M Lundberg
M Lundberg
M Stebler
Michael B. Newcomer
P Soderhjelm
PA Lee
R Fletcher
R Manchanda
RA Scott
RD Britt
RD Britt
S Dapprich
SR Cooper
SR Cooper
T Vreven
T Vreven
Victor S. Batista
VJ DeRose
VK Yachandra
VK Yachandra
VL Pecoraro
W Hillier
W Hillier
WD Cornell
WF Ruettinger
Y Tsutsui
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
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