Computational studies on FK506: conformational search and molecular dynamics simulation in water

Julianto Pranata; William L. Jorgensen

doi:10.1021/ja00025a010

Computational studies on FK506: conformational search and molecular dynamics simulation in water

Journal of the American Chemical Society ◽

10.1021/ja00025a010 ◽

1991 ◽

Vol 113 (25) ◽

pp. 9483-9493 ◽

Cited By ~ 13

Author(s):

Julianto Pranata ◽

William L. Jorgensen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Conformational Search ◽

Computational Studies

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ChemInform Abstract: Computational Studies on FK506: Conformational Search and Molecular Dynamics Simulation in Water.

ChemInform ◽

10.1002/chin.199213064 ◽

2010 ◽

Vol 23 (13) ◽

pp. no-no

Author(s):

J. PRANATA ◽

W. L. JORGENSEN

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Conformational Search ◽

Computational Studies

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Self-Guided Molecular Dynamics Simulation for Efficient Conformational Search

The Journal of Physical Chemistry B ◽

10.1021/jp9817372 ◽

1998 ◽

Vol 102 (37) ◽

pp. 7238-7250 ◽

Cited By ~ 77

Author(s):

Xiongwu Wu ◽

Shaomeng Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Conformational Search

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Construction of Enzyme-Substrate Complexes between Hen Egg-White Lysozyme and N-Acetyl-d-Glucosamine Hexamer by Systematic Conformational Search and Molecular Dynamics Simulation

The Journal of Biochemistry ◽

10.1093/jb/mvj142 ◽

2006 ◽

Vol 140 (2) ◽

pp. 221-227 ◽

Cited By ~ 3

Author(s):

Hideki Hirakawa ◽

Yoshihiro Kawahara ◽

Atsuko Ochi ◽

Shigeru Muta ◽

Shunsuke Kawamura ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Egg White ◽

Dynamics Simulation ◽

Conformational Search ◽

Hen Egg White Lysozyme ◽

Egg White Lysozyme ◽

Enzyme Substrate ◽

Hen Egg White ◽

Hen Egg

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Computational Studies of the Orange Carotenoid Protein (OCP) Families, Combining Comparative Modeling and Molecular Dynamics Simulation

Biophysical Journal ◽

10.1016/j.bpj.2019.11.1695 ◽

2020 ◽

Vol 118 (3) ◽

pp. 299a

Author(s):

Youngmoon Cho ◽

Manhyuk Han ◽

Yvette V. Villafani ◽

Seung Joong Kim ◽

Jiyong Park ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Comparative Modeling ◽

Dynamics Simulation ◽

Computational Studies ◽

Orange Carotenoid Protein

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Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

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Molecular dynamics simulation of the dynamics of supercooled silica

Philosophical Magazine B ◽

10.1080/014186398259374 ◽

1998 ◽

Vol 77 (2) ◽

pp. 297-303 ◽

Cited By ~ 24

Author(s):

J. Horbach, W. Kob, K. Binder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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ACPD ligands for glutamic receptors : conformational analysis by NMR spectroscopy and molecular dynamics. Simulation in water of glutamic acid analogues containing a cyclopentane ring

Journal de Chimie Physique ◽

10.1051/jcp/1995921809 ◽

1995 ◽

Vol 92 ◽

pp. 1809-1812

Author(s):

V Larue ◽

J Gharby-Benarous ◽

D Todeschi ◽

F Acher ◽

R Azerad ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Glutamic Acid ◽

Dynamics Simulation ◽

Cyclopentane Ring

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Nonequilibrium effects in electron-ion strongly coupled plasmas. Molecular dynamics simulation

Journal de Physique IV (Proceedings) ◽

10.1051/jp4:2000545 ◽

2000 ◽

Vol 10 (PR5) ◽

pp. Pr5-255-Pr5-258 ◽

Cited By ~ 5

Author(s):

G. E. Norman ◽

A. A. Valuev ◽

I. A. Valuev

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Strongly Coupled ◽

Strongly Coupled Plasmas ◽

Nonequilibrium Effects ◽

Coupled Plasmas

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A molecular dynamics simulation for an ODIC phase. - III. Analysis of the correlation functions

Journal de Physique ◽

10.1051/jphys:01987004805082100 ◽

1987 ◽

Vol 48 (5) ◽

pp. 821-835 ◽

Cited By ~ 6

Author(s):

Ph. Buchet ◽

R.M. Pick

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Correlation Functions ◽

Dynamics Simulation ◽

Phase Iii

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ROLE OF THE CONSERVATIVE INTERHELICAL HYDROGEN BOND SER74-TRP158 AT THE CHOLESTEROL BINDING SITE IN THE CONFORMATIONAL STABILITY OF THE b2-ADRENERGIC RECEPTOR: MOLECULAR DYNAMICS SIMULATION

Журнал структурной химии ◽

10.15372/jsc20170224 ◽

2017 ◽

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Molecular Dynamics Simulation ◽

Binding Site ◽

Adrenergic Receptor ◽

Conformational Stability ◽

Dynamics Simulation ◽

Cholesterol Binding

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