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  1. Application of Evolutionary Algorithms to Global Cluster Geometry Optimization

    This contribution focuses upon the application of evolutionary algorithms to the nondeterministic polynomial hard problem of global cluster geometry...
    Bernd Hartke in Applications of Evolutionary Computation in Chemistry
    Chapter

  2. Efficient Methods to Compute Long-Range Interactions for Soft Matter Systems

    An extensive introduction to the topic of how to compute long-range interactions efficiently is presented. First, the traditional Ewald sum for 3D...
    Axel Arnold, Christian Holm in Advanced Computer Simulation Approaches for Soft Matter Sciences II
    Chapter

  3. Prediction of Crystal Structures Using Evolutionary Algorithms and Related Techniques

    Methods, evolutionary and systematic search approaches, and applications of crystal structure prediction of closest-packed and framework materials...
    Scott M. Woodley in Applications of Evolutionary Computation in Chemistry
    Chapter

  4. Applications of Flexible Molecular Descriptors in the QSPR–QSAR Study of Heterocyclic Drugs

    Various formulations of optimal descriptors introduced by different authors during the last 10 years are discussed for the special case of...
    Pablo R. Duchowicz, Eduardo A. Castro, ... Emilio Benfenati in QSAR and Molecular Modeling Studies in Heterocyclic Drugs I
    Chapter

  5. In silico Studies on PPARγ Agonistic Heterocyclic Systems

    Several heterocyclic derivatives like oxazolidinediones, thiazolidinediones, tetarazoles, phenoxazines, etc. are being developed for the treatment...
    Smriti Khanna, Raman Bahal, Prasad V. Bharatam in QSAR and Molecular Modeling Studies in Heterocyclic Drugs I
    Chapter

  6. QSAR and Molecular Modeling Studies of HIV Protease Inhibitors

    Acquired immunodeficiency syndrome (AIDS) and its related disorders, caused by retrovirus human immunodeficiency virus (HIV) are a major health...
    Rajni Garg, Barun Bhhatarai in QSAR and Molecular Modeling Studies in Heterocyclic Drugs I
    Chapter

  7. Predicting Pharmacological and Toxicological Activity of Heterocyclic Compounds Using QSAR and Molecular Modeling

    Heterocyclic compounds are important as drugs, toxicants, and agrochemicals. In this review, we report the QSAR modeling of pharmacological...
    Subhash C. Basak, Denise Mills, ... Ramanathan Natarajan in QSAR and Molecular Modeling Studies in Heterocyclic Drugs I
    Chapter

  8. Simulation of Charged Colloids in Solution

    Physicochemical properties of solutions of charged colloids are often dominated by the electrostatic interactions present in such systems. A full...
    Per Linse in Advanced Computer Simulation Approaches for Soft Matter Sciences II
    Chapter

  9. Structure of Polymer Melts and Blends: Comparison of Integral Equation Theory and Computer Simulations

    This review covers the most recent developments using the Polymer Reference Interaction Site Model (PRISM) integral equation theory to study polymer...
    David R. Heine, Gary S. Grest, John G. Curro in Advanced Computer Simulation
    Chapter

  10. Simple Dipolar Fluids as Generic Models for Soft Matter

    The physical properties, based on simulation results, of model fluids and solids bearing an electric or magnetic point dipole moment are described....
    J.-J. Weis, D. Levesque in Advanced Computer Simulation Approaches for Soft Matter Sciences II
    Chapter

  11. Applications of Evolutionary Computation in Structure Determination from Diffraction Data

    Evolutionary algorithms are finding increasing use in the study of a wide range of different types of diffraction data. In this chapter, we review...
    Kenneth D. M. Harris, Roy L. Johnston, Scott Habershon in Applications of Evolutionary Computation in Chemistry
    Chapter

  12. Incorporating Fluctuations and Dynamics in Self-Consistent Field Theories for Polymer Blends

    We review various methods to investigate the statics and the dynamics of collective composition fluctuations in dense polymer mixtures within...
    Marcus Müller, Friederike Schmid in Advanced Computer Simulation Approaches for Soft Matter Sciences II
    Chapter

  13. Conformational Aspects and Interaction Studies of Heterocyclic Drugs

    Drug discoveries require the iterative synthesis—along with structural studies—of numerous individual analogues of biologically and medicinally...
    M. N. Ponnuswamy, M. Michael Gromiha, ... K. Saraboji in QSAR and Molecular Modeling Studies in Heterocyclic Drugs I
    Chapter

  14. Numerical Simulation of Crystal Nucleation in Colloids

    This article reviews the recent progress that has been made in the application of computer simulations to study crystal nucleation in colloidal...
    Stefan Auer, Daan Frenkel in Advanced Computer Simulation
    Chapter

  15. An Introduction to Evolutionary Computation and Evolutionary Algorithms

    Numerous techniques exist in science for tackling large-scale optimisation problems. In many instances, scientists must identify the best solution...
    Hugh M. Cartwright in Applications of Evolutionary Computation in Chemistry
    Chapter

  16. Thermostat Algorithms for Molecular Dynamics Simulations

    Molecular dynamics simulations rely on integrating the classical (Newtonian) equations of motion for a molecular system and thus, sample a...
    Philippe H. Hünenberger in Advanced Computer Simulation
    Chapter

  17. Polymer + Solvent Systems: Phase Diagrams, Interface Free Energies, and Nucleation

    Some theoretical concepts on polymer + solvent systems and Monte Carlo simulations of corresponding coarse-grained models are briefly reviewed. While...
    Kurt Binder, Marcus Müller, ... Luis González MacDowell in Advanced Computer Simulation
    Chapter

  18. The Genetic Algorithm Approach to Protein Structure Prediction

    Predicting the three-dimensional structure of proteins from their linear sequence is one of the major challenges in modern biology. It is widely...
    Ron Unger in Applications of Evolutionary Computation in Chemistry
    Chapter

  19. Applications of Evolutionary Computation in Drug Design

    Evolutionary algorithms have been widely adopted for solving many of the complex tasks involved in drug design. Here, applications to two different...
    Valerie J. Gillet in Applications of Evolutionary Computation in Chemistry
    Chapter

  20. Selective adhesion of nitrogen-containing toxic gasses on hexagonal boron phosphide monolayer: a computational study

    Context

    Various toxic gasses are being released into the environment with the increasing industrialization. However, detecting these gasses at low...

    Yuanyuan Zhang, **aolei Yan, ... Ahmed Elawady in Journal of Molecular Modeling
    Article 05 July 2024
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