Search Results - "molecular model"

Foundations of molecular modeling and simulation : select papers from FOMMS 2015 by International Conference on Foundations of Molecular Modeling and Simulation Mount Hood, Or., SpringerLink (Online service)

Contents: “…A Discontinuous-Potential Model for Protein-Protein Interactions -- Probing How Defects in Self-Assembled Monolayers Affect Peptide Adsorption with Molecular Simulation -- Development of a Coarse-Grained Water Forcefield Via Multistate Iterative Boltzmann Inversion -- Optimizing Molecular Models through Force Field Parameterization via the Efficient Combination of Modular Program Packages -- A Hierarchical, Component Based Approach to Screening Properties of Soft Matter -- Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-Classical Beads -- Homogeneous Nucleation of [Dmim+][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study -- Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System -- Atomistic Modeling and Simulation at Solving Gas-Extraction Problems -- Atomistic Simulations of CO2 During "Trapdoor" Adsorption Onto Na-Rho Zeolite.…”
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Genetic algorithms in molecular modeling by ScienceDirect (Online service), International Workshop on Neural Networks and Genetic Algorithms Applied to QSAR and Drug Design

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Foundations of molecular modeling and simulation : select papers from FOMMS 2018 by International Conference on Foundations of Molecular Modeling and Simulation Delevan, Wis., SpringerLink (Online service)

Contents: “…Strain Controlling Catalytic Efficiency of Water Oxidation for Ni1-xFexOOH alloy -- The Role of Entropy in the Structural Transitions in Zeolitic Imidazolate Frameworks -- Coarse-grained modeling and simulations of thermoresponsive biopolymers and polymer nanocomposites with specific and directional interactions -- Dissipative Particle Dynamics Approaches to Modeling the Self-Assembly and Morphology of Neutral and Ionic Block Copolymers in Solution -- The Statistical Mechanics of Solution-phase Nucleation: CaCO3 Revisited -- Efficient Sampling of High-Dimensional Free Energy Landscapes: A Review of Parallel Bias Metadynamics -- Coarse-Grained Force Fields Built on Atomistic Force Fields -- How Molecular Modelling Tools Can Help in Mitigaint Climate Change.…”
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Engineering applications of neural networks : 14th International Conference, EANN 2013, Halkidiki, Greece, September 13-16, 2013, Proceedings. Part I by EANN (Conference) Chalkidikē, Greece), SpringerLink (Online service)

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Bioinformatics and biomedical engineering : 7th international work-conference, IWBBIO 2019, Granada, Spain, May 8-10, 2019, proceedings. Part I by IWBBIO (Conference) Granada, Spain), SpringerLink (Online service)

Contents: “…Interaction of ZIKV NS5 and STAT2 explored by molecular modeling, docking, and simulations studies /…”
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Advances in artificial reality and tele-existence : 16th International Conference on Artificial Reality and Telexistence, ICAT 2006, Hangzhou, China, November 29 - December 1, 2006... by International Conference on Artificial Reality and Tele-existence Zhejiang University of Technology, SpringerLink (Online service)

Contents: “…A collaborative virtual reality environment for molecular modeling /…”
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Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium, Oostende (Belgium), April 22-25, 2001 by ScienceDirect (Online service)

Contents: “…Catalytic processes. Molecular modeling. Reactors: non steady state operation. …”
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QSAR and drug design : new developments and applications by ScienceDirect (Online service)

Contents: “…Front Cover; QSAR and Drug Design: New Developments and Applications; Copyright Page; Preface; Contents; Section I: Three-Dimensional Structure-Based Drug Design, Molecular Modelling and Three-Dimensional QSAR; Section II: Quantitative Structure-Parameter Analyses and Database-Oriented and Newer Statistical (Q)SAR Procedures and Drug Design; Sevtion III: Traditional QSAR and Drug Design.; Subject index.…”
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Viscoelasticity and rheology by University of Wisconsin--Madison. Mathematics Research Center

Contents: “…Chapter 3: OVERVIEW OF MACROSCOPIC VISCOELASTIC FLOWPublisher Summary; 1 INTRODUCTION; 2 BEHAVIOUR IN SIMPLE FLOWS (RHEOMETRY); 3 BEHAVIOUR IN COMPLEX FLOWS; 4 THEORETICAL SIMULATION OF OBSERVED BEHAVIOUR IN COMPLEX FLOWS; 5 COMPARISON OF THEORY AND EXPERIMENT; ACKNOWLEDGMENT; Chapter 4: NECKING PHENOMENA AND COLD DRAWING; Publisher Summary; 1 Introduction; 2 Theoretical Considerations; 3 Experimental Procedures; 4 Experimental Results; 5 Discussion; Chapter 5: POLYMERIC LIQUIDS: FROM MOLECULAR MODELS TO CONSTITUTIVE EQUATIONS; Publisher Summary; 1 INTRODUCTION; 2 MOLECULAR MODELS.…”
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Bioinformatics research and applications : 13th International Symposium, ISBRA 2017, Honolulu, HI, USA, May 29-June 2, 2017, Proceedings by ISBRA (Conference) Honolulu, Hawaii), SpringerLink (Online service)

Contents: “…Biomarker discovery -- Biomedical databases and data integration -- Biomedical text mining and ortologies -- Biomolecular imaging -- Comparative genomics -- Computational genetic epidemiology -- Computational proteomics -- Data mining and visualization -- Gene expression analysis -- Genome analysis -- High-performance bio-computing -- Metagenomics -- Molecular evolution -- Molecular modelling and simulation -- Next-generation sequencing data analysis -- Pattern discovery and classification -- Population genetics -- Software tools and applications -- Structural biology -- Systems biology.…”
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T-cell activation in health and disease : disorders of immune regulation infection and autoimmunity : papers from an international meeting in Oxford, UK, in September 1988 by United States. Naval Medical Research and Development Command

Contents: “…The 4F2 Heavy Chain Gene: a Molecular Model of Inducible Gene Expression in Human T Cells; Introduction; Results; Discussion; References; Chapter 8. …”
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Theoretical and applied rheology : proceedings of the XIth International Congress on Rheology, Brussels, Belgium, August 17-21, 1992 by International Congress on Rheology Brussels, Belgium, ScienceDirect (Online service)

Contents: “…NONLINEARITY; 3. MOLECULAR MODELING; 4. CONCLUDING REMARKS; REFERENCES; CHAPTER 2. …”
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19th European Symposium on Computer Aided Process Engineering 1st edition. by European Symposium on Computer Aided Process Engineering Kraków, Poland, ScienceDirect (Online service)

Contents: “…Product and Process Design -- Molecular modelling -- Task based design -- Particulate processing, polymers and ceramics -- Specialty chemicals and pharmaceuticals -- Simultaneous product and process design -- Process Control and Operation -- On-line and off-line control -- Process monitoring and instrumentation -- Scheduling and batch plant operation -- Process safety -- Plant flexibility, resiliency and operability -- Modelling, Simulation, Optimisation and Process Integration -- Multi-scale modelling -- Optimisation techniques with applications -- CFD and LBM applications -- Model development and validation -- Integration at various levels and scales -- Numerical techniques -- New Frontiers in CAPE -- Nanofluids and nanoscale modelling -- Supply chain and logistics -- Data mining and pattern recognition -- CAPE in biotechnology and genetic engineering -- CAPE in Sustainable Development -- Life cycle modelling and analysis -- Safety analysis, risk assessment, environmental impacts -- Waste reduction and management -- Water savings, allocation and wastewater treatment -- Education: sustainability and environmental aspects with CAPE -- Energy Systems and CAPE -- Energy recovery at site and regional scale -- Simultaneous heat and power design -- Energy systems in total plant design and operation -- Non-traditional energy sources.…”
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Multifaceted roles of crystallography in modern drug discovery by NATO Advanced Study Institute on Crystallography in Drug Discovery: a Tool Against CBRN Agents Erice, Italy, SpringerLink (Online service)

Contents: “…Preface -- List of Contributors -- Engineering G Protein-Coupled Receptors for Drug Design -- Structural Insights into Activation and Allosteric Modulation of G Protein-Coupled Receptors -- Epigenetic Drug Discovery -- Crystallography and Biopharmaceuticals -- Structural Chemistry and Molecular Modeling in the Design of DPP4 Inhibitors -- Considerations for Structure-Based Drug Design Targeting HIV-1 Reverse Transcriptase.…”
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Advances in bioinformatics and computational biology : Third Brazilian Symposium on Bioinformatics, BSB 2008, Santo André, Brazil, August 28-30, 2008 : proceedings by Brazilian Symposium on Bioinformatics Santo André, São Paulo, Brazil, SpringerLink (Online service)

Contents: “…Selected Articles -- Multi-label Hierarchical Classification of Protein Functions with Artificial Immune Systems -- Operon Prediction in Bacterial Genomes -- An Evaluation of the Impact of Side Chain Positioning on the Accuracy of Discrete Models of Protein Structures -- Top-Down Hierarchical Ensembles of Classifiers for Predicting G-Protein-Coupled-Receptor Functions -- A Hybrid Method for the Protein Structure Prediction Problem -- Detecting Statistical Covariations of Sequence Physicochemical Properties -- Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase -- On the Toric Graph as a Tool to Handle the Problem of Sorting by Transpositions -- A Customized Class of Functions for Modeling and Clustering Gene Expression Profiles in Embryonic Stem Cells -- Extracting Information from Flexible Receptor-Flexible Ligand Docking Experiments -- Transposition Distance Based on the Algebraic Formalism -- Using BioAgents for Supporting Manual Annotation on Genome Sequencing Projects -- Application of Genetic Algorithms to the Genetic Regulation Problem -- Tests for Gene Clusters Satisfying the Generalized Adjacency Criterion -- Extended Abstracts -- Identity Transposon Networks in D. melanogaster -- Prediction of Protein-Protein Binding Hot Spots: A Combination of Classifiers Approach -- AGN Simulation and Validation Model -- A Practical Evaluation of BioProvider -- Evaluation of Models for the Recognition of Hadwritten Digits in Medical Forms.…”
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Lubrication at the frontier : the role of the interface and surface layers in the thin film and boundary regime : proceedings of the 25th Leeds-Lyon Symposium on Tribology held in... 1st ed. by Leeds-Lyon Symposium on Tribology Institut national des science appliquées des Lyon, University of Leeds. Institute of Tribology, Institut national des sciences appliquées de Lyon

Contents: “…Tribochemistry. Molecular Modelling. Modelling tribochemical processes using a combined molecular and hydrodynamic approach (D. …”
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Recent advances in basic and applied aspects of industrial catalysis : proceedings of 13th National Symposium and Silver Jubilee Symposium of Catalysis of India, Dehradun, India, A... by Catalysis Society of India. National Symposium

Contents: “…Integrating the molecular modelling methods to conventional catalysis research (R. …”
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Bioinformatics research and applications : 16th International Symposium, ISBRA 2020, Moscow, Russia, December 1-4, 2020, Proceedings by ISBRA (Conference) Moscow, Russia), SpringerLink (Online service)

Contents: “…Mitochondrial Haplogroup Assignment for High-Throughput Sequencing Data from Single Individual and Mixed DNA Samples -- Signet Ring Cell Detection with Classi cation Reinforcement Detection Network -- SPOC: Identification of Drug Targets in Biological Networks via Set Preference Output Control -- Identification of a novel compound heterozygous variant in NBAS causing bone fragility by the type of osteogenesis imperfecta -- Isoform-disease association prediction by data fusion -- EpIntMC: Detecting Epistatic Interactions using Multiple Clusterings -- Improving Metagenomic Classi cation using discriminative k-mers from sequencing data -- Dilated-DenseNet For Macromolecule Classifi cation In Cryo-electron Tomography -- Ess-NEXG: Predict Essential Proteins by Constructing a Weighted -- Protein Interaction Network based on Node Embedding and XGBoost -- mapAlign: an efficient approach for mapping and aligning long reads to reference genomes -- Functional Evolutionary Modeling Exposes Overlooked Protein-Coding Genes Involved in Cancer -- Testing the Agreement of Trees with Internal Labels -- SVLR: Genome Structure Variant Detection Using Long Read Sequencing Data -- De novo prediction of drug-target interaction via Laplacian regularized Schatten-p norm minimization -- Diagnosis of ASD from rs-fMRIs based on brain dynamic networks -- miRNA-Disease Associations Prediction Based on Negative Sample Selection and Multi-layer Perceptron -- Checking Phylogenetic Decisiveness in Theory and in Practice -- TNet: Phylogeny-Based Inference of Disease Transmission Networks Using Within-Host Strain Diversity -- Cancer breakpoint hotspots versus individual breakpoints prediction by machine learning models -- Integer Linear Programming Formulation for the Uni ed DuplicationLoss-Coalescence Model -- In silico-guided discovery of potential HIV-1 entry inhibitors mimicking bNAb N6: virtual screening, docking, molecular dynamics, and post-molecular modeling analysis -- Learning Structural Genetic Information via Graph Neural Embedding -- A New Network-based Tool to Analyse Competing Endogenous RNAs -- Deep Ensemble models for 16S Ribosomal Gene Classification -- Search for tandem repeats in the rst chromosome from the rice genome -- Deep Learning approach with rotate-shift invariant input to predict protein homodimer structure -- Development of a Neural Network-Based Approach for Prediction of Potential HIV-1 Entry Inhibitors Using Deep Learning and Molecular Modeling Methods -- In Silico Design and Evaluation of Novel Triazole-Based Compounds as Promising Drug Candidates Against Breast Cancer -- Identification of essential genes with NemoPro le and various machine learning models -- NemoLib: Network Motif Libraries for network motif detection and analysis -- Estimating enzyme participation in metabolic pathways for microbial communities from RNA-seq data -- Identication of Virus-Receptor Interactions based on Network Enhancement and Similarity -- Enhanced functional pathway annotations for differentially expressed gene clusters -- Automated Detection of Sleep Apnea from Abdominal Respiratory Signal using Hilbert-Huang Transform -- Na/K-ATPase glutathionylation: in silico modeling of reaction mechanisms -- HiChew: a tool for TAD clustering in embryogenesis -- Generation of Hi-C maps from DNA sequence data using Deep Learning -- SC1: A Tool for Interactive Web-Based Single Cell RNA-Seq Data Analysis -- Quantitative analysis of the dynamics of maternal gradients in the early Drosophila embryo -- Atom Tracking Using Cayley Graphs -- SPOC: Identification of Drug Targets in Biological Networks via Set Preference Output Control -- Identification of a novel compound heterozygous variant in NBAS causing bone fragility by the type of osteogenesis imperfecta.…”
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High performance computing in science and engineering '05 : transactions of the High Performance Computing Center, Stuttgart (HLRS) 2005 by Workshop on High-Performance Computing in Science and Engineering Stuttgart, Germany, High-Performance Computing Center

Contents: “…Physics -- Simulations of Astrophysical Jets in Dense Environments -- Numerical Simulations of Host Galaxies of Gamma-Ray Bursts -- Electron-doping Evolution of the Quasiparticle Band of the Cuprates -- Libraries and Methods for Parallel Particle Simulations -- Solid State Physics -- Numerical Simulations of Quantum Gases, Magnetic, and Correlated Electronic Systems -- Large-Scale Simulations for Understanding Surface Optical Spectra -- Numerical Investigations of Nano-Systems in Reduced Geometry -- Computational Fluid Dynamics -- Direct Numerical Simulation of Non-Linear Transitional Stages in an Experimentally Investigated Laminar Separation Bubble -- Instabilities in Hypersonic Boundary Layers Under the Influence of High-temperature Gas Effects -- Direct Numerical Simulation of Breakup Phenomena in Liquid Jets and of Colliding Raindrops -- Numerical Investigation of the VKI Turbine Blade by Large Eddy Simulation -- A Hybrid LES/CAA Method for Aeroacoustic Applications -- Using Dynamic Mesh Models to Simulate Electrostatic Spray-Painting -- Numerical Simulation of Maneuvering Combat Aircraft -- Advanced Rotary Wing Aeromechanics -- Time-Accurate versus Actuator Disk Simulations of Complete Helicopters -- LES of Shock Wave/Turbulent Boundary Layer Interaction -- Detailed Combustion and Steamside Simulation of Fossil-fuel Fired Utility Boilers -- Chemistry -- Computational Chemistry -- Quantum Mechanical Studies of Boron Clustering in Silicon -- Ionic Liquids from A1C13 -- Miscellaneous Topics -- Considerations of the Biot Velocity Relations: Viscous Finite-difference Calculations in Combination with Flow Simulations -- Plateness of the Oceanic Lithosphere and the Thermal Evolution of the Earth's Mantle -- Use of High Performance Computing in Gravity Field Research -- Molecular Modeling of Hydrogen Bonding Fluids -- Benchmarking MPI One-sided Communication with SKaMPI-5.…”
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Medications development : drug discovery, databases, and computer-aided drug design by National Institute on Drug Abuse

Contents: “….] -- The use of conformational restriction and molecular modeling techniques in the development of receptor-specific opioid peptide agonists and antagonists / Peter W. …”