Solvent effect on the syn/anti
 conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods

Henrique M. Cezar; Sylvio Canuto; Kaline Coutinho

doi:10.1002/qua.25688

Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods

International Journal of Quantum Chemistry ◽

10.1002/qua.25688 ◽

2018 ◽

Vol 119 (1) ◽

pp. e25688 ◽

Cited By ~ 6

Author(s):

Henrique M. Cezar ◽

Sylvio Canuto ◽

Kaline Coutinho

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Solvent Effect ◽

Conformational Stability ◽

Molecular Dynamics Methods

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Simulation of Transport in Partially Miscible Binary Fluids: Combination of Semigrandcanonical Monte Carlo and Molecular Dynamics Methods

Multiscale Modelling and Simulation - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-18756-8_12 ◽

2004 ◽

pp. 169-185 ◽

Cited By ~ 1

Author(s):

Kurt Binder ◽

Subir K. Das ◽

Jürgen Horbach ◽

Marcus Müller ◽

Richard Vink ◽

...

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Binary Fluids ◽

Partially Miscible ◽

Molecular Dynamics Methods

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Some comments on Monte Carlo and molecular dynamics methods

Molecular Physics ◽

10.1080/00268976.2013.817623 ◽

2013 ◽

Vol 111 (22-23) ◽

pp. 3442-3447 ◽

Cited By ~ 11

Author(s):

Michael P. Allen ◽

David Quigley

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Methods

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Comparison Between Configurational Bias Monte Carlo and Molecular Dynamics Sampling for Sampling Conformational Stability with High Energy Barriers

Livro de Resumos da VII Simpósio de Estrutura Eletrônica e Dinâmica Molecular ◽

10.21826/9788563800374032 ◽

2018 ◽

Author(s):

Henrique Musseli Cezar ◽

Sylvio Canuto ◽

Kaline Coutinho

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Conformational Stability ◽

High Energy ◽

Energy Barriers

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Monte Carlo and Molecular Dynamics Methods

Thermodynamics and Equations of State for Matter ◽

10.1142/9789814749206_0006 ◽

2016 ◽

pp. 211-258

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Methods

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Exploration of the conformational space of oxytocin and arginine-vasopressin using the electrostatically driven Monte Carlo and molecular dynamics methods

Biopolymers ◽

10.1002/(sici)1097-0282(199602)38:2<157::aid-bip3>3.0.co;2-u ◽

1998 ◽

Vol 38 (2) ◽

pp. 157-175 ◽

Cited By ~ 41

Author(s):

Adam Liwo ◽

Anna Tempczyk ◽

Stanislaw Oldziej ◽

Mark D. Shenderovich ◽

Victor J. Hruby ◽

...

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Arginine Vasopressin ◽

Conformational Space ◽

Molecular Dynamics Methods

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On Monte Carlo and molecular dynamics methods inspired by Tsallis statistics: Methodology, optimization, and application to atomic clusters

The Journal of Chemical Physics ◽

10.1063/1.475203 ◽

1997 ◽

Vol 107 (21) ◽

pp. 9117-9124 ◽

Cited By ~ 93

Author(s):

Ioan Andricioaei ◽

John E. Straub

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Atomic Clusters ◽

Tsallis Statistics ◽

Molecular Dynamics Methods

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Studies Toward Computer Liquid Phase Simulations of the Solvent-Dependency of Apolar Association Strength: Conformational Analysis of a Cyclophane-Pyrene Complex by Pseudo Monte Carlo and Molecular Dynamics Methods

Computational Approaches in Supramolecular Chemistry ◽

10.1007/978-94-011-1058-7_8 ◽

1994 ◽

pp. 117-136 ◽

Cited By ~ 1

Author(s):

Tiziana Mordasini Denti ◽

Wilfred Gunsteren ◽

François Diederich

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Liquid Phase ◽

Conformational Analysis ◽

Association Strength ◽

Molecular Dynamics Methods

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Comparing the efficiency of Metropolis Monte Carlo and molecular-dynamics methods for configuration space sampling

Il Nuovo Cimento D ◽

10.1007/bf02451293 ◽

1984 ◽

Vol 4 (4) ◽

pp. 341-356 ◽

Cited By ~ 48

Author(s):

G. Jacucci ◽

A. Rahman

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Configuration Space ◽

Metropolis Monte Carlo ◽

Molecular Dynamics Methods

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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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Simulation of heterogeneous nucleation in liquid argon with particulate matter molecular dynamics methods

Теплофизика высоких температур ◽

10.31857/s004036440003384-6 ◽

2018 ◽

Vol 56 (5) ◽

pp. 905-908

Author(s):

V. Malyshev ◽

◽

E. Moiseeva ◽

Keyword(s):

Molecular Dynamics ◽

Particulate Matter ◽

Heterogeneous Nucleation ◽

Liquid Argon ◽

Molecular Dynamics Methods

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