scholarly journals On the Analytical Mechanics of Chemical Reactions. Quantum Mechanics of Linear Collisions

1966 ◽  
Vol 45 (12) ◽  
pp. 4493-4499 ◽  
Author(s):  
R. A. Marcus
Keyword(s):  
Quantum Mechanics ◽  
Chemical Reactions ◽  
Analytical Mechanics

Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation: A Tool for Structure-based Drug Design and Discovery

2021 ◽  
Vol 21 ◽  
Author(s):  
Prajakta U. Kulkarni ◽  
Harshil Shah ◽  
Vivek K. Vyas
Keyword(s):  
Quantum Mechanics ◽  
Drug Design ◽  
Molecular Mechanics ◽  
Chemical Reactions ◽  
Classical Mechanics ◽  
Molecular Structures ◽  
Protein Crystal ◽  
Structure Based Drug Design ◽  
Structure And Property ◽  
Qsar Models

: Quantum mechanics (QM) is physics based theory which explains the physical properties of nature at the level of atoms and sub-atoms. Molecular mechanics (MM) construct molecular systems through the use of classical mechanics. So, hybrid quantum mechanics and molecular mechanics (QM/MM) when combined together can act as computer-based methods which can be used to calculate structure and property data of molecular structures. Hybrid QM/MM combines the strengths of QM with accuracy and MM with speed. QM/MM simulation can also be applied for the study of chemical process in solutions as well as in the proteins, and has a great scope in structure-based drug design (CADD) and discovery. Hybrid QM/MM also applied to HTS, to derive QSAR models and due to availability of many protein crystal structures; it has a great role in computational chemistry, especially in structure- and fragment-based drug design. Fused QM/MM simulations have been developed as a widespread method to explore chemical reactions in condensed phases. In QM/MM simulations, the quantum chemistry theory is used to treat the space in which the chemical reactions occur; however the rest is defined through molecular mechanics force field (MMFF). In this review, we have extensively reviewed recent literature pertaining to the use and applications of hybrid QM/MM simulations for ligand and structure-based computational methods for the design and discovery of therapeutic agents.

The Quantum Mechanics of Chemical Reactions Involving Conjugate Double Bonds

1933 ◽  
Vol 1 (8) ◽  
pp. 586-592 ◽  
Author(s):  
Henry Eyring ◽  
Albert Sherman ◽  
George E. Kimball
Keyword(s):  
Quantum Mechanics ◽  
Chemical Reactions ◽  
Double Bonds

scholarly journals PROLIFERATION OF OBSERVABLES AND MEASUREMENT IN QUANTUM-CLASSICAL HYBRIDS

2012 ◽  
Vol 10 (08) ◽  
pp. 1241012 ◽  
Author(s):  
HANS-THOMAS ELZE
Keyword(s):  
Quantum Mechanics ◽  
Free Will ◽  
Degrees Of Freedom ◽  
Cartesian Product ◽  
Entangled States ◽  
Quantum Mechanical ◽  
Analytical Mechanics ◽  
Hybrid Dynamics

Following a review of quantum-classical hybrid dynamics, we discuss the ensuing proliferation of observables and relate it to measurements of (would-be) quantum mechanical degrees of freedom performed by (would-be) classical ones (if they were separable). Hybrids consist in coupled classical (CL) and quantum mechanical (QM) objects. Numerous consistency requirements for their description have been discussed and are fulfilled here. We summarize a representation of quantum mechanics in terms of classical analytical mechanics which is naturally extended to QM–CL hybrids. This framework allows for superposition, separable, and entangled states originating in the QM sector, admits experimenter's "Free Will", and is local and nonsignaling. Presently, we study the set of hybrid observables, which is larger than the Cartesian product of QM and CL observables of its components; yet it is smaller than a corresponding product of all-classical observables. Thus, quantumness and classicality infect each other.

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