scholarly journals Complementary first and second derivative methods for ansatz optimization in variational Monte Carlo

2019 ◽  
Vol 21 (27) ◽  
pp. 14491-14510 ◽  
Author(s):  
Leon Otis ◽  
Eric Neuscamman
Keyword(s):  
Monte Carlo ◽  
Hybrid Optimization ◽  
Optimization Approach ◽  
Second Derivative ◽  
Variational Monte Carlo ◽  
Second Derivative Methods

This Perspective contrasts first and second derivative methods in variational Monte Carlo and presents a hybrid optimization approach that combines their advantages.

The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development

2020 ◽  
Vol 20 (14) ◽  
pp. 1389-1402 ◽  
Author(s):  
Maja Zivkovic ◽  
Marko Zlatanovic ◽  
Nevena Zlatanovic ◽  
Mladjan Golubović ◽  
Aleksandar M. Veselinović
Keyword(s):  
Monte Carlo ◽  
Molecular Docking ◽  
Computer Calculation ◽  
Molecular Graph ◽  
Optimization Method ◽  
Docking Studies ◽  
Optimization Approach ◽  
Qsar Modeling ◽  
Monte Carlo Optimization ◽  
Molecular Docking Studies

In recent years, one of the promising approaches in the QSAR modeling Monte Carlo optimization approach as conformation independent method, has emerged. Monte Carlo optimization has proven to be a valuable tool in chemoinformatics, and this review presents its application in drug discovery and design. In this review, the basic principles and important features of these methods are discussed as well as the advantages of conformation independent optimal descriptors developed from the molecular graph and the Simplified Molecular Input Line Entry System (SMILES) notation compared to commonly used descriptors in QSAR modeling. This review presents the summary of obtained results from Monte Carlo optimization-based QSAR modeling with the further addition of molecular docking studies applied for various pharmacologically important endpoints. SMILES notation based optimal descriptors, defined as molecular fragments, identified as main contributors to the increase/ decrease of biological activity, which are used further to design compounds with targeted activity based on computer calculation, are presented. In this mini-review, research papers in which molecular docking was applied as an additional method to design molecules to validate their activity further, are summarized. These papers present a very good correlation among results obtained from Monte Carlo optimization modeling and molecular docking studies.

A hybrid optimization approach in non-isothermal glass molding

2016 ◽  
Author(s):  
Anh-Tuan Vu ◽  
Holger Kreilkamp ◽  
Bharathwaj Janaki Krishnamoorthi ◽  
Olaf Dambon ◽  
Fritz Klocke
Keyword(s):  
Hybrid Optimization ◽  
Optimization Approach ◽  
Glass Molding

scholarly journals Ground States of Helium Atom and Hydrogen Negative Ion in the Presence of Magnetic Field Using Variational Monte Carlo Technique

2014 ◽  
Vol 126 (3) ◽  
pp. 700-705 ◽  
Author(s):  
S.B. Doma ◽  
M. O. Shaker ◽  
A. M. Farag ◽  
F.N. El-Gammal
Keyword(s):  
Magnetic Field ◽  
Monte Carlo ◽  
Helium Atom ◽  
Ground States ◽  
Monte Carlo Technique ◽  
Negative Ion ◽  
Variational Monte Carlo

Variational Monte Carlo calculation ofO16

1985 ◽  
Vol 32 (6) ◽  
pp. 2105-2110 ◽  
Author(s):  
J. Carlson ◽  
M. H. Kalos
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Calculation ◽  
Variational Monte Carlo

Cluster Expansions and Variational Monte Carlo in Medium Light Nuclei

1993 ◽  
pp. 301-314 ◽  
Author(s):  
E. Buendía ◽  
R. Guardiola
Keyword(s):  
Monte Carlo ◽  
Light Nuclei ◽  
Cluster Expansions ◽  
Variational Monte Carlo
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