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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...
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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...
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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...
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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...
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In silico Studies on PPARγ Agonistic Heterocyclic Systems
Several heterocyclic derivatives like oxazolidinediones, thiazolidinediones, tetarazoles, phenoxazines, etc. are being developed for the treatment...
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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...
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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...
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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...
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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....
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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...
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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...
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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...
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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...
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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...
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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...
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Structure and luminescent properties of Nd(III) and Tb(III) coordination polymers with 2,4,6-pyridinetricarboxylate
Two lanthanide coordination polymers ( CP ) of Nd(III) and Tb(III) with 2,4,6-pyridinetricarboxylate ligands were synthesized by reacting Nd(III) or...
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Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model
ContextAccurately predicting plasma protein binding rate (PPBR) and oral bioavailability (OBA) helps to better reveal the absorption and distribution...
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Potential of V-Si72, V-C72, and V-Al36N36 as catalysts for oxygen reduction reaction
ContextThe capacities of V-Si 72 , V-C 72 , and V-Al 36 N 36 nanocages to catalyze the ORR processes have been investigated. The acceptable pathways of ORR...
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Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective
ContextThe debate over whether kinetic energy (KE) or potential energy (PE) are the fundamental energy components that contribute to forming covalent...
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In silico-guided discovery and in vitro validation of novel sugar-tethered lysinated carbon nanotubes for targeted drug delivery of doxorubicin
ContextMultiwalled carbon nanotubes (MWCNTs) functionalized with lysine via 1,3-dipolar cycloaddition and conjugated to galactose or mannose are...
