Antihypertensive Drug Valsartan in Solution and at the AT1 Receptor: Conformational Analysis, Dynamic NMR Spectroscopy, in Silico Docking, and Molecular Dynamics Simulations

Antihypertensive Drug ◽

In Silico ◽

At1 Receptor ◽

Dynamic Nmr ◽

In Silico Docking ◽

Conformational Analysis of a Tetrasaccharide Based on NMR Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp052206y ◽

2005 ◽

Vol 109 (36) ◽

pp. 17320-17326 ◽

Cited By ~ 15

Author(s):

Clas Landersjö ◽

Jennie L. M. Jansson ◽

Arnold Maliniak ◽

Göran Widmalm

Keyword(s):

Molecular Dynamics ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Application of two-dimensional NMR spectroscopy and molecular dynamics simulations to the conformational analysis of oligosaccharides corresponding to the cell-wall polysaccharide of Streptococcus group A

International Journal of Biological Macromolecules ◽

10.1016/0141-8130(95)92678-j ◽

1995 ◽

Vol 17 (3-4) ◽

pp. 117-130 ◽

Cited By ~ 10

Author(s):

Uwe C. Kreis ◽

Vikram Varma ◽

B.Mario Pinto

Keyword(s):

Molecular Dynamics ◽

Cell Wall ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Cell Wall Polysaccharide ◽

Two Dimensional ◽

Streptococcus Group ◽

Group A ◽

Conformational analysis of a IgG1 hinge peptide derivative in solution determined by NMR spectroscopy and refined by restrained molecular dynamics simulations

Biopolymers ◽

10.1002/bip.360311007 ◽

1991 ◽

Vol 31 (10) ◽

pp. 1189-1204 ◽

Cited By ~ 36

Author(s):

Horst Kessler ◽

Siggi Mronga ◽

Gerhard Müller ◽

Luis Moroder ◽

Robert Huber

Keyword(s):

Molecular Dynamics ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Peptide Derivative ◽

Dynamics Simulations ◽

Restrained Molecular Dynamics

Click chemistry in silico, docking, quantum chemical calculations, and molecular dynamics simulations to identify novel 1,2,4-triazole-based compounds as potential aromatase inhibitors

SN Applied Sciences ◽

10.1007/s42452-019-1051-x ◽

2019 ◽

Vol 1 (9) ◽

Cited By ~ 1

Author(s):

Alexander M. Andrianov ◽

Grigory I. Nikolaev ◽

Yuri V. Kornoushenko ◽

Sergei A. Usanov

Keyword(s):

Molecular Dynamics ◽

Click Chemistry ◽

Quantum Chemical Calculations ◽

Aromatase Inhibitors ◽

In Silico ◽

Quantum Chemical ◽

In Silico Docking ◽

Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00200 ◽

2021 ◽

Author(s):

Gábor Balogh ◽

Tamás Gyöngyösi ◽

István Timári ◽

Mihály Herczeg ◽

Anikó Borbás ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Conformational Analysis ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Resonance Spectroscopy ◽

Dynamics Simulations ◽

Nuclear Magnetic

In silico design of novel diamino-quinoline-5,8-dione derivatives as putative inhibitors of NAD(P)H:Quinone Oxidoreductase 1 based on docking studies and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.129906 ◽

2021 ◽

pp. 129906

Author(s):

Maryam Gholampour ◽

Amirhossein Sakhteman ◽

Somayeh Pirhadi ◽

Hassan Seradj

Keyword(s):

Molecular Dynamics ◽

In Silico ◽

Docking Studies ◽

In Silico Design ◽

In silico identification of antidiabetic target for phytochemicals of A. marmelos and mechanistic insights by molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1944910 ◽

2021 ◽

pp. 1-18

Author(s):

Priyanka Sharma ◽

Tushar Joshi ◽

Shalini Mathpal ◽

Subhash Chandra ◽

Sushma Tamta

Keyword(s):

Molecular Dynamics ◽

In Silico ◽

In Silico Identification ◽

3P314 Conformational analysis of PA-glycans by replica-exchange molecular dynamics simulations(30.Miscellaneous topics,Poster,The 51st Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.53.s264_1 ◽

2013 ◽

Vol 53 (supplement1-2) ◽

pp. S264

Author(s):

Shigehisa Watanabe ◽

Suyong Re ◽

Eiro Muneyuki ◽

Yuji Sugita

Keyword(s):

Molecular Dynamics ◽

Conformational Analysis ◽

Annual Meeting ◽

Replica Exchange ◽

Replica Exchange Molecular Dynamics ◽

Biophysical Society ◽

Presence of Intra-helical Salt-Bridge in Loop E Half-Helix Can Influence the Transport Properties of AQP1 and GlpF Channels: Molecular Dynamics Simulations of In Silico Mutants

The Journal of Membrane Biology ◽

10.1007/s00232-018-0054-7 ◽

2018 ◽

Vol 252 (1) ◽

pp. 17-29 ◽

Cited By ~ 1

Author(s):

Alok Jain ◽

Ravi Kumar Verma ◽

Ramasubbu Sankararamakrishnan

Keyword(s):

Molecular Dynamics ◽

Transport Properties ◽

In Silico ◽

Salt Bridge ◽

Hydrogen Bonds in GlcNAc( β1,3)Gal( β)OMe in DMSO Studied by NMR Spectroscopy and Molecular Dynamics Simulations

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2004.25.2.198 ◽

2004 ◽

Vol 25 (2) ◽

pp. 198-202 ◽

Cited By ~ 2

Keyword(s):

Molecular Dynamics ◽

Nmr Spectroscopy ◽

Hydrogen Bonds ◽