Conformational Constraints in the Design of Receptor Selective Peptides: Conformational Analysis and Molecular Dynamics

1988 ◽  
pp. 13-27 ◽  
Author(s):  
Victor J. Hruby ◽  
Wieslaw Kazmierski ◽  
B. Montgomery Pettitt ◽  
Fahad Al-Obeidi
Keyword(s):  
Molecular Dynamics ◽  
Conformational Analysis ◽  
Conformational Constraints

scholarly journals Conformational Analysis in 18-Membered Macrolactones Based on Molecular Modeling

2011 ◽  
Vol 2011 ◽  
pp. 1-5 ◽  
Author(s):  
Salah Belaidi ◽  
Dalal Harkati
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Conformational Flexibility ◽  
Molecular Mechanics Calculations

Conformational analysis of 18-ring membered macrolactones has been carried out using molecular mechanics calculations and molecular dynamics. A high conformational flexibility of macrolactones was obtained, and an important stereoselectivity was observed for the complexed macrolides. For 18d macrolactone, which was presented by a most favored conformer with 20.1% without complex, it was populated with 50.1% in presence of Fe(CO)3.

Conformational analysis of a family of potent antithrombotic peptides using high temperature molecular dynamics

1995 ◽  
Author(s):  
S. Meddeb ◽  
J.-Ph. Demaret ◽  
J.-P. Ballini ◽  
P. Jollès ◽  
A. M. Fiat ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Conformational Analysis

Conformational analysis by NMR and molecular dynamics of adamantane-doxorubicin prodrugs and their assemblies with β-cyclodextrin: A focus on the design of platforms for controlled drug delivery

2020 ◽  
Vol 28 (13) ◽  
pp. 115510 ◽  
Author(s):  
Israel González-Méndez ◽  
Rodrigo Aguayo-Ortiz ◽  
Kendra Sorroza-Martínez ◽  
José D. Solano ◽  
Pasquale Porcu ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Conformational Analysis ◽  
Controlled Drug Delivery
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