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Author: Jenn-Kang Hwang
Publisher:
ISBN:
Category :
Languages : en
Pages : 242
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Book Description
Author: Jenn-Kang Hwang
Publisher:
ISBN:
Category :
Languages : en
Pages : 242
Get Book Here
Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 438
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Book Description
Author: W.F. van Gunsteren
Publisher: Springer Science & Business Media
ISBN: 9401711208
Category : Technology & Engineering
Languages : en
Pages : 633
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Book Description
The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2]. The primary emphasis is on the methodological aspects of simulations, although there are some chapters that present the results obtained for specific systems of biological interest. The focus of this volume has changed somewhat since there are several chapters devoted to structure-based ligand design, which had only a single chapter in the second volume. It seems useful to set the stage for this volume by quoting from my preface to Volume 2 [2]. "The long-range 'goal of molecular approaches to biology is to describe living systems in terms of chemistry and physics. Over the last fifty years great progress has been made in applying the equations representing the underlying physical laws to chemical problems involv ing the structures and reactions of small molecules. Corresponding studies of mesoscopic systems have been undertaken much more recently. Molecular dynamics simulations, which are the primary focus of this volume, represent the most important theoretical approach to macromolecules of biological interest." ...
Author: Christopher J. Cramer
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 456
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Book Description
Provides critical experimental studies and state-of-the-art theoretical analyses of organic reactions in which the role of the aqueous environment is particularly clear. Examines equilibrium and nonequilibrium solvent effects for a variety of chemical processes. Provides an overview of the scope and utility of the present broad array of modeling techniques for mimicking aqueous solution. Includes detailed studies of the hydrophobic effect as it influences protein folding and organic reactivity. Examines the effect of aqueous solvation on biological macromolecules and interfaces.
Author: Arieh Warshel
Publisher: Wiley-Interscience
ISBN:
Category : Computers
Languages : en
Pages : 264
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Book Description
This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Author: Osman Uner
Publisher: LAP Lambert Academic Publishing
ISBN: 9783659481147
Category :
Languages : en
Pages : 80
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Book Description
Many times in the Lab, we lose money and time in vain, because we do not know whether reactions are more productive and faster in the gas phase or in aqueous solutions. By determining the barrier heights of the reactions via Computational Chemistry, it is easy to have faster and more productive reactions which can occur either in the gas phase or in aqueous solution. In this book, the energy barriers for SN2 ligand exchange reactions between the chloride anion and para-substituted benzyl chlorides were investigated both in water solution and in the gas phase by using quantum chemical simulations at the DFT and Hartree-Fock levels. The question addressed was the effect of the solvent (water) and of the substituent on the barrier height. By not going to the Lab. in order to experiment your reactions, you can decide whether the reaction is faster and productive in the gas phase or in aqueous solution. This book will give more insight about obtaining faster and productive reactions to all scientists, students, and workers on the related places
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126167
Category : Science
Languages : en
Pages : 434
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Book Description
VOLUME 12 REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz and Donald B. Boyd HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICH PARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CAN CRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TO THESE QUESTIONS ARE THE FOCUS OF THIS BOOK. FROM REVIEWS OF THE SERIES "The series continues to be one of the most useful information sources." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author: Edward Timoshenko
Publisher: Edward Timoshenko
ISBN:
Category : Computers
Languages : en
Pages : 32
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Book Description
We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newton’s equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.
Author: M. P. Allen
Publisher: Springer Science & Business Media
ISBN: 9780792322832
Category : Mathematics
Languages : en
Pages : 538
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Book Description
Proceedings of a NATO ASI held near Alghero, Italy in September 1992. The school focused on recent progress in applying the methods of computer simulation to problems in chemical physics. The 14 lectures address topics including the molecular dynamics method, advanced Monte Carlo techniques, thermodynamic constraints, computer simulations in the Gibbs ensemble, effective pair potentials and beyond, first principles molecular dynamics, computer simulation methods for nonadiabatic dynamics in condensed systems, long length- scale aspects of self organization phenomena, computer simulation of polymers, computer simulation of surfactants, parallel computing and molecular dynamics simulations, and scientific visualization--a user view. Annotation copyright by Book News, Inc., Portland, OR
Author:
Publisher:
ISBN:
Category : Medicine
Languages : en
Pages : 1170
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Book Description
