{"product_id":"reviews-in-computational-chemistry-volume-28-hardback-9781118407776","title":"Reviews in Computational Chemistry, Volume 28 (Hardback) 9781118407776","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eReviews in Computational Chemistry, Volume 28\u003c\/font\u003e\u003cbr\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003c\/p\u003e\n\u003cp\u003e\u003cfont size=\"4\"\u003eAbby L. Parrill (Edited by), AL Parrill (Author), Kenny B. Lipkowitz (Edited by)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9781118407776, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 22 April 2015\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e560 pages\u003cbr\u003e24.1 x 16.3 x 3.6 cm, 0.903 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003e\u003cp\u003eThe Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include:\u003cbr\u003e\u003cbr\u003e\u003c\/p\u003e \u003cul\u003e \u003cli\u003eFree-energy Calculations with Metadynamics\u003c\/li\u003e \u003cli\u003ePolarizable Force Fields for Biomolecular Modeling\u003c\/li\u003e \u003cli\u003eModeling Protein Folding Pathways\u003c\/li\u003e \u003cli\u003eAssessing Structural Predictions of Protein-Protein Recognition\u003c\/li\u003e \u003cli\u003eKinetic Monte Carlo Simulation of Electrochemical Systems\u003c\/li\u003e \u003cli\u003eReactivity and Dynamics at Liquid Interfaces\u003c\/li\u003e \u003c\/ul\u003e\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e\u003cp\u003ePreface xi\u003c\/p\u003e \u003cp\u003eList of Contributors xv\u003c\/p\u003e \u003cp\u003eContributors to Previous Volumes xvii\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1. Free-Energy Calculations with Metadynamics: Theory and Practice 1\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eGiovanni Bussi and Davide Branduardi\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 1\u003c\/p\u003e \u003cp\u003eMolecular Dynamics and Free-Energy Estimation 3\u003c\/p\u003e \u003cp\u003eMolecular Dynamics 3\u003c\/p\u003e \u003cp\u003eFree-Energy Landscapes 4\u003c\/p\u003e \u003cp\u003eA Toy Model: Alanine Dipeptide 6\u003c\/p\u003e \u003cp\u003eBiased Sampling 8\u003c\/p\u003e \u003cp\u003eAdaptive Biasing with Metadynamics 9\u003c\/p\u003e \u003cp\u003eReweighting 12\u003c\/p\u003e \u003cp\u003eWell-Tempered Metadynamics 12\u003c\/p\u003e \u003cp\u003eReweighting 14\u003c\/p\u003e \u003cp\u003eMetadynamics How-To 14\u003c\/p\u003e \u003cp\u003eThe Choice of the CV(s) 15\u003c\/p\u003e \u003cp\u003eThe Width of the Deposited Gaussian Potential 17\u003c\/p\u003e \u003cp\u003eThe Deposition Rate of the Gaussian Potential 18\u003c\/p\u003e \u003cp\u003eA First Test Run Using Gyration Radius 19\u003c\/p\u003e \u003cp\u003eA Better Collective Variable: Φ Dihedral Angle 23\u003c\/p\u003e \u003cp\u003eWell-Tempered Metadynamics Using Gyration Radius 24\u003c\/p\u003e \u003cp\u003eWell-Tempered Metadynamics Using Dihedral Angle Φ 27\u003c\/p\u003e \u003cp\u003eAdvanced Collective Variables 28\u003c\/p\u003e \u003cp\u003ePath-Based Collective Variables 30\u003c\/p\u003e \u003cp\u003eCollective Variables Based on Dimensional Reduction Methods 32\u003c\/p\u003e \u003cp\u003eTemplate-Based Collective Variables 34\u003c\/p\u003e \u003cp\u003ePotential Energy as a Collective Variable 35\u003c\/p\u003e \u003cp\u003eImproved Variants 36\u003c\/p\u003e \u003cp\u003eMultiple Walkers Metadynamics 36\u003c\/p\u003e \u003cp\u003eReplica Exchange Metadynamics 37\u003c\/p\u003e \u003cp\u003eBias Exchange Metadynamics 38\u003c\/p\u003e \u003cp\u003eAdaptive Gaussians 39\u003c\/p\u003e \u003cp\u003eConclusion 41\u003c\/p\u003e \u003cp\u003eAcknowledgments 42\u003c\/p\u003e \u003cp\u003eAppendix A: Metadynamics Input Files with PLUMED 42\u003c\/p\u003e \u003cp\u003eReferences 44\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2. Polarizable Force Fields for Biomolecular Modeling 51\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eYue Shi, Pengyu Ren, Michael Schnieders, and Jean-Philip\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003ePiquemal\u003c\/p\u003e \u003cp\u003eIntroduction 51\u003c\/p\u003e \u003cp\u003eModeling Polarization Effects 52\u003c\/p\u003e \u003cp\u003eInduced Dipole Models 52\u003c\/p\u003e \u003cp\u003eClassic Drude Oscillators 54\u003c\/p\u003e \u003cp\u003eFluctuating Charges 54\u003c\/p\u003e \u003cp\u003eRecent Developments 55\u003c\/p\u003e \u003cp\u003eAMOEBA 55\u003c\/p\u003e \u003cp\u003eSIBFA 57\u003c\/p\u003e \u003cp\u003eNEMO 58\u003c\/p\u003e \u003cp\u003eCHARMM-Drude 58\u003c\/p\u003e \u003cp\u003eCHARMM-FQ 59\u003c\/p\u003e \u003cp\u003eX-Pol 60\u003c\/p\u003e \u003cp\u003ePFF 60\u003c\/p\u003e \u003cp\u003eApplications 61\u003c\/p\u003e \u003cp\u003eWater Simulations 61\u003c\/p\u003e \u003cp\u003eIon Solvation 62\u003c\/p\u003e \u003cp\u003eSmall Molecules 63\u003c\/p\u003e \u003cp\u003eProteins 64\u003c\/p\u003e \u003cp\u003eLipids 66\u003c\/p\u003e \u003cp\u003eContinuum Solvents for Polarizable Biomolecular Solutes 66\u003c\/p\u003e \u003cp\u003eMacromolecular X-ray Crystallography Refinement 67\u003c\/p\u003e \u003cp\u003ePrediction of Organic Crystal Structure, Thermodynamics, and Solubility 70\u003c\/p\u003e \u003cp\u003eSummary 71\u003c\/p\u003e \u003cp\u003eAcknowledgment 71\u003c\/p\u003e \u003cp\u003eReferences 72\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3. Modeling Protein Folding Pathways 87\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eClare-Louise Towse and Valerie Daggett\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 87\u003c\/p\u003e \u003cp\u003eOutline of this Chapter 90\u003c\/p\u003e \u003cp\u003eProtein Simulation Methodology 90\u003c\/p\u003e \u003cp\u003eForce Fields, Models and Solvation Approaches 90\u003c\/p\u003e \u003cp\u003eUnfolding: The Reverse of Folding 97\u003c\/p\u003e \u003cp\u003eElevated Temperature Unfolding Simulations 100\u003c\/p\u003e \u003cp\u003eBiological Relevance of Forced Unfolding 103\u003c\/p\u003e \u003cp\u003eBiased or Restrained MD 108\u003c\/p\u003e \u003cp\u003eCharacterizing Different States 111\u003c\/p\u003e \u003cp\u003eProtein Folding and Refolding 115\u003c\/p\u003e \u003cp\u003eFolding in Families 118\u003c\/p\u003e \u003cp\u003eConclusions and Outlook 121\u003c\/p\u003e \u003cp\u003eAcknowledgment 122\u003c\/p\u003e \u003cp\u003eReferences 122\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4. Assessing Structural Predictions of Protein–Protein Recognition: The CAPRI Experiment 137\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eJoël Janin, Shoshana J. Wodak, Marc F. Lensink, and Sameer Velankar\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 137\u003c\/p\u003e \u003cp\u003eProtein–Protein Docking 138\u003c\/p\u003e \u003cp\u003eA Short History of Protein–Protein Docking 138\u003c\/p\u003e \u003cp\u003eMajor Current Algorithms 141\u003c\/p\u003e \u003cp\u003eThe CAPRI Experiment 144\u003c\/p\u003e \u003cp\u003eWhy Do Blind Predictions? 144\u003c\/p\u003e \u003cp\u003eOrganizing CAPRI 145\u003c\/p\u003e \u003cp\u003eThe CAPRI Targets 146\u003c\/p\u003e \u003cp\u003eCreating a Community 149\u003c\/p\u003e \u003cp\u003eAssessing Docking Predictions 150\u003c\/p\u003e \u003cp\u003eThe CAPRI Evaluation Procedure 150\u003c\/p\u003e \u003cp\u003eA Survey of the Results of 12 Years of Blind Predictions on 45 Targets 154\u003c\/p\u003e \u003cp\u003eRecent Developments in Modeling Protein–Protein Interaction 160\u003c\/p\u003e \u003cp\u003eModeling Multicomponent Assemblies. The Multiscale Approach 160\u003c\/p\u003e \u003cp\u003eGenome-Wide Modeling of Protein–Protein Interaction 161\u003c\/p\u003e \u003cp\u003eEngineering Interactions and Predicting Affinity 162\u003c\/p\u003e \u003cp\u003eConclusion 164\u003c\/p\u003e \u003cp\u003eAcknowledgments 165\u003c\/p\u003e \u003cp\u003eReferences 165\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5. Kinetic Monte Carlo Simulation of Electrochemical Systems 175\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eC. Heath Turner, Zhongtao Zhang, Lev D. Gelb, and Brett I. Dunlap\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eBackground 175\u003c\/p\u003e \u003cp\u003eIntroduction to Kinetic Monte Carlo 176\u003c\/p\u003e \u003cp\u003eElectrochemical Relationships 180\u003c\/p\u003e \u003cp\u003eApplications 184\u003c\/p\u003e \u003cp\u003eTransport in Li-ion Batteries 184\u003c\/p\u003e \u003cp\u003eSolid Electrolyte Interphase (SEI) Passive Layer Formation 187\u003c\/p\u003e \u003cp\u003eAnalysis of Impedance Spectra 189\u003c\/p\u003e \u003cp\u003eElectrochemical Dealloying 189\u003c\/p\u003e \u003cp\u003eElectrochemical Cells 190\u003c\/p\u003e \u003cp\u003eSolid Oxide Fuel Cells 193\u003c\/p\u003e \u003cp\u003eOther Electrochemical Systems 197\u003c\/p\u003e \u003cp\u003eConclusions and Future Outlook 198\u003c\/p\u003e \u003cp\u003eAcknowledgments 199\u003c\/p\u003e \u003cp\u003eReferences 199\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6. Reactivity and Dynamics at Liquid Interfaces 205\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eIlan Benjamin\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 205\u003c\/p\u003e \u003cp\u003eSimulation Methodology for Liquid Interfaces 207\u003c\/p\u003e \u003cp\u003eForce Fields for Molecular Simulations of Liquid Interfaces 207\u003c\/p\u003e \u003cp\u003eBoundary Conditions and the Treatment of Long-Range Forces 210\u003c\/p\u003e \u003cp\u003eStatistical Ensembles for Simulating Liquid Interfaces 213\u003c\/p\u003e \u003cp\u003eComments About Monte Carlo Simulations 214\u003c\/p\u003e \u003cp\u003eThe Neat Interface 214\u003c\/p\u003e \u003cp\u003eDensity, Fluctuations, and Intrinsic Structure 215\u003c\/p\u003e \u003cp\u003eSurface Tension 221\u003c\/p\u003e \u003cp\u003eMolecular Structure 223\u003c\/p\u003e \u003cp\u003eDynamics 230\u003c\/p\u003e \u003cp\u003eSolutes at Interfaces: Structure and Thermodynamics 235\u003c\/p\u003e \u003cp\u003eSolute Density 236\u003c\/p\u003e \u003cp\u003eSolute–Solvent Correlations 240\u003c\/p\u003e \u003cp\u003eSolute Molecular Orientation 242\u003c\/p\u003e \u003cp\u003eSolutes at Interfaces: Electronic Spectroscopy 243\u003c\/p\u003e \u003cp\u003eA Brief General Background on Electronic Spectroscopy in the Condensed Phase 243\u003c\/p\u003e \u003cp\u003eExperimental Electronic Spectroscopy at Liquid Interfaces 245\u003c\/p\u003e \u003cp\u003eComputer Simulations of Electronic Transitions at Interfaces 249\u003c\/p\u003e \u003cp\u003eSolutes at Interfaces: Dynamics 253\u003c\/p\u003e \u003cp\u003eSolute Vibrational Relaxation at Liquid Interfaces 253\u003c\/p\u003e \u003cp\u003eSolute Rotational Relaxation at Liquid Interfaces 258\u003c\/p\u003e \u003cp\u003eSolvation Dynamics 263\u003c\/p\u003e \u003cp\u003eSummary 269\u003c\/p\u003e \u003cp\u003eReactivity at Liquid Interfaces 270\u003c\/p\u003e \u003cp\u003eIntroduction 270\u003c\/p\u003e \u003cp\u003eElectron Transfer Reactions at Liquid\/Liquid Interfaces 271\u003c\/p\u003e \u003cp\u003eNucleophilic Substitution Reactions and Phase Transfer\u003c\/p\u003e \u003cp\u003eCatalysis (PTC) 277\u003c\/p\u003e \u003cp\u003eConclusions 283\u003c\/p\u003e \u003cp\u003eAcknowledgments 284\u003c\/p\u003e \u003cp\u003eReferences 284\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7. Computational Techniques in the Study of the Properties of Clathrate Hydrates 315\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eJohn S. Tse\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eHistorical Perspective 315\u003c\/p\u003e \u003cp\u003eStructures 317\u003c\/p\u003e \u003cp\u003eThe van der Waals–Platteeuw Solid Solution Theory 318\u003c\/p\u003e \u003cp\u003eComputational Advancements 322\u003c\/p\u003e \u003cp\u003eThermodynamic Modelling 322\u003c\/p\u003e \u003cp\u003eAtomistic Simulations 327\u003c\/p\u003e \u003cp\u003eThermodynamic Stability 344\u003c\/p\u003e \u003cp\u003eHydrate Nucleation and Growth 355\u003c\/p\u003e \u003cp\u003eGuest Diffusion Through Hydrate Cages 368\u003c\/p\u003e \u003cp\u003eAb Initio Methods 371\u003c\/p\u003e \u003cp\u003eOutlook 381\u003c\/p\u003e \u003cp\u003eReferences 382\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8. The Quantum Chemistry of Loosely-Bound Electrons 391\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eJohn M. Herbert\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction and Overview 391\u003c\/p\u003e \u003cp\u003eWhat Is a Loosely-Bound Electron? 391\u003c\/p\u003e \u003cp\u003eScope of This Review 392\u003c\/p\u003e \u003cp\u003eChemical Significance of Loosely-Bound Electrons 394\u003c\/p\u003e \u003cp\u003eChallenges for Theory 400\u003c\/p\u003e \u003cp\u003eTerminology and Fundamental Concepts 402\u003c\/p\u003e \u003cp\u003eBound Anions 402\u003c\/p\u003e \u003cp\u003eMetastable (Resonance) Anions 415\u003c\/p\u003e \u003cp\u003eQuantum Chemistry for Weakly-Bound Anions 425\u003c\/p\u003e \u003cp\u003eGaussian Basis Sets 425\u003c\/p\u003e \u003cp\u003eWave Function Electronic Structure Methods 439\u003c\/p\u003e \u003cp\u003eDensity Functional Theory 456\u003c\/p\u003e \u003cp\u003eQuantum Chemistry for Metastable Anions 471\u003c\/p\u003e \u003cp\u003eMaximum Overlap Method 474\u003c\/p\u003e \u003cp\u003eComplex Coordinate Rotation 477\u003c\/p\u003e \u003cp\u003eStabilization Methods 483\u003c\/p\u003e \u003cp\u003eConcluding Remarks 495\u003c\/p\u003e \u003cp\u003eAcknowledgments 495\u003c\/p\u003e \u003cp\u003eAppendix A: List of Acronyms 496\u003c\/p\u003e \u003cp\u003eReferences 497\u003c\/p\u003e \u003cp\u003eIndex 519\u003c\/p\u003e\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Chemistry [\u003ca title=\"See our other books on Chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Chemistry%20%5BPN%5D%22\"\u003ePN\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Wiley","offers":[{"title":"Brand New","offer_id":52417773338904,"sku":"9781118407776","price":123.99,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9781118407776.jpg?v=1784508037","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/reviews-in-computational-chemistry-volume-28-hardback-9781118407776","provider":"Freshly Printed Books","version":"1.0","type":"link"}