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7 research outputs found
Computational investigation of binding mechanism of substituted pyrazinones targeting corticotropin releasing factor-1 receptor deliberated for anti-depressant drug design
Author
Desmond Molecular Dynamics System D. E. Shaw Research, New York, NY
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis
Author
Desmond Molecular Dynamics System D. E. Shaw Research, New York, NY
Kershaw N. M.
Vina A
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Noninvasive cellular internalization of silver molecules by chitosan nanoneedles: a novel nanocarrier
Author
Boisseau P.
Kumar M. N. V. R.
+4Â more
Saliner A. G.
Schrodinger Release 2013-3
Schrodinger Release 2013-3. (2013). Desmond molecular dynamics system version 3.6, D. E. Shaw research, New York, NY
Tsakovska I.
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Artificially expanded genetic information systems (AEGISs) as potent inhibitors of the RNA-dependent RNA polymerase of the SARS-CoV-2
Author
Chaar C. I. O.
Da Silva S. J. R.
+7Â more
Jena N. R.
Ng K. K. S.
Peele K. A.
Sahin A. R.
Schrödinger Release 2018-4: Desmond Molecular Dynamics System D. E. Shaw Research, New York, NY, 2018.
Sharma P.
Sheahan T. P.
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations
Author
AC Lesko
D Kozakov
+22Â more
D Kozakov
Desmond Molecular Dynamics System D. E. Shaw Research, New York, NY
H Jiang
JI Sterling
L Zhang
M Jayshree
RA Friesner
RA Friesner
Ramesh Alluri
S Naom
S Thankiah
SB Kim
SS Jadav
SS Jadav
Stephani Joy Y. Macalino
Surender Singh Jadav
TA Halgren
W Sherman
X Yang
Y Kawasaki
Z Lu
Z Zhenyi
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Strong Binding of Leupeptin with TMPRSS2 Protease May Be an Alternative to Camostat and Nafamostat for SARS-CoV-2 Repurposed Drug: Evaluation from Molecular Docking and Molecular Dynamics Simulations
Author
A Zumla
BW Neuman
+24Â more
C Huang
C Wang
Desmond Molecular Dynamics System D. E. Shaw Research, New York, NY
DJ Evans
E Harder
FS Aleanizy
G Appleyard
G Simmons
GN Ramachandran
I Glowacka
IV Kurinov
J Li
M Bárcena
M Kawase
N Iwata-Yoshikawa
NS Zhong
P Zhou
PC Woo
PC Woo
R Lu
S Bittmann
SF Altschul
T Kuiken
Y Zhou
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Overview of the SAMPL5 host–guest challenge: Are we doing better?
Author
A Klamt
A Laio
+83Â more
A Lavecchia
AT Fenley
B Linton
B Zhang
C Riplinger
C Velez-Vega
CCI Bayly
CH Bennett
CLD Gibb
D Hamelberg
DA Case
David L. Mobley
David R. Slochower
DB Kitchen
Desmond Molecular Dynamics System D. E. Shaw Research, New York, NY
DJ Cram
DL Mobley
DW Borhani
E Gallicchio
E Gallicchio
E Gallicchio
E Martin
F Tofoleanu
FG Klärner
G Klebe
GA Kaminski
H Gan
HS Muddana
HS Muddana
I Buch
J Lagona
J Lee
J Mortier
J Srinivasan
J Wang
J Yin
J Yin
JC Gumbart
JD Chodera
JG Kirkwood
JH Jordan
Jian Yin
JL Banks
JW Lee
K Vanommeslaeghe
L Chen
L Wang
L Wickstrom
Michael K. Gilson
Michael R. Shirts
Michael W. Chiu
MJ Abraham
MK Gilson
MR Sullivan
MT Geballe
MV Rekharsky
N She
Niel M. Henriksen
NM Henriksen
O Caldararu
P Eastman
P Mikulskis
R Baron
RK Pal
S Bhakat
S Bosisio
S Grimme
S Grimme
S Izadi
S Plimpton
S Sinha
SA Adcock
SC Zimmerman
SC Zimmerman
TP Straatsma
V Limongelli
WA Freeman
WL Jorgensen
Y Lu
YJ Jeon
YW Hsiao
Z Zheng
Z Zheng
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref