Conformational behavior of antineoplastic peptides Dolastatin 10 and Dolastatin 15 from Monte Carlo and molecular dynamics simulations

Stefano Alcaro; Tiziana Marino; Francesco Ortuso; Nino Russo

doi:10.1002/qua.21195

Conformational behavior of antineoplastic peptides Dolastatin 10 and Dolastatin 15 from Monte Carlo and molecular dynamics simulations

International Journal of Quantum Chemistry ◽

10.1002/qua.21195 ◽

2006 ◽

Vol 107 (2) ◽

pp. 318-325

Author(s):

Stefano Alcaro ◽

Tiziana Marino ◽

Francesco Ortuso ◽

Nino Russo

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Conformational Behavior ◽

Dynamics Simulations ◽

Dolastatin 10

Download Full-text

Correction to Unfolding the Conformational Behavior of Peptide Dendrimers: Insights from Molecular Dynamics Simulations

Journal of the American Chemical Society ◽

10.1021/ja311198h ◽

2012 ◽

Vol 134 (49) ◽

pp. 20207-20207 ◽

Cited By ~ 1

Author(s):

Luís C. S. Filipe ◽

Miguel Machuqueiro ◽

António M. Baptista

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Conformational Behavior ◽

Peptide Dendrimers ◽

Dynamics Simulations

Download Full-text

Corrigendum to “Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys” [Scripta Materialia 108 (2015) 19–22]

Scripta Materialia ◽

10.1016/j.scriptamat.2016.07.026 ◽

2016 ◽

Vol 124 ◽

pp. 198

Author(s):

R.G.A. Veiga ◽

H. Goldenstein ◽

M. Perez ◽

C.S. Becquart

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Screw Dislocation ◽

Low Carbon ◽

Dynamics Simulations ◽

Cottrell Atmospheres

Download Full-text

Monte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr)

Molecular Simulation ◽

10.1080/08927022.2021.1991579 ◽

2021 ◽

pp. 1-10

Author(s):

Merve Ayvaz Koroglu ◽

Ozge Kurkcuoglu ◽

Fethiye Aylin Sungur

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Controlled Release ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

Download Full-text

A Study of Permeation of n-Butane through ZSM-5 Membrane by Using Monte Carlo and Equilibrium/Non-Equilibrium Molecular Dynamics Simulations.

JOURNAL OF CHEMICAL ENGINEERING OF JAPAN ◽

10.1252/jcej.36.313 ◽

2003 ◽

Vol 36 (3) ◽

pp. 313-321 ◽

Cited By ~ 5

Author(s):

Shin-ichi Furukawa ◽

Tomoshige Nitta

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Non Equilibrium

Download Full-text

Pb/Cu (100) surface superstructures: Monte Carlo and molecular dynamics simulations

Surface Science ◽

10.1016/s0039-6028(97)00540-2 ◽

1997 ◽

Vol 392 (1-3) ◽

pp. 163-172 ◽

Cited By ~ 8

Author(s):

S. Tan ◽

A. Ghazali ◽

J.C.S. Le´vy

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

Download Full-text

Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct500201y ◽

2014 ◽

Vol 10 (6) ◽

pp. 2281-2290 ◽

Cited By ~ 38

Author(s):

Sirish Kaushik Lakkaraju ◽

E. Prabhu Raman ◽

Wenbo Yu ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Heterogeneous Environments ◽

Organic Solutes ◽

Chemical Potentials ◽

Dynamics Simulations ◽

Grand Canonical

Download Full-text

P-A2-07 Multicanonical monte carlo and multicanonical molecular dynamics simulations of peptides

Progress in Biophysics and Molecular Biology ◽

10.1016/s0079-6107(97)80105-8 ◽

1996 ◽

Vol 65 ◽

pp. 36

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

Download Full-text

First-order grain boundary transformations in Au-doped Si: Hybrid Monte Carlo and molecular dynamics simulations verified by first-principles calculations

Scripta Materialia ◽

10.1016/j.scriptamat.2018.08.017 ◽

2019 ◽

Vol 158 ◽

pp. 11-15 ◽

Cited By ~ 7

Author(s):

Chongze Hu ◽

Jian Luo

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Grain Boundary ◽

Molecular Dynamics Simulations ◽

First Principles ◽

First Principles Calculations ◽

Hybrid Monte Carlo ◽

First Order ◽

Dynamics Simulations

Download Full-text

Monte Carlo and Molecular Dynamics Simulations

Modern Techniques in Computational Chemistry: MOTECC™-89 ◽

10.1007/978-94-010-9057-5_8 ◽

1989 ◽

pp. 363-423 ◽

Cited By ~ 3

Author(s):

E. Clementi ◽

G. Corongiu ◽

G. C. Lie ◽

U. Niesar ◽

P. Procacci

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

Download Full-text

3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-019-3929-3 ◽

2019 ◽

Vol 25 (2) ◽

Cited By ~ 5

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Gas Separation ◽

Grand Canonical Monte Carlo ◽

Chitosan Membranes ◽

Dynamics Simulations ◽

Grand Canonical

Download Full-text