Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.
* Broad coverage of computational chemistry and up-to-date information
* The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings
* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
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ix | |
| Preface |
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xi | |
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Real-World Kinetics via Simulations |
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3 | (16) |
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2. Quantum Mechanical Methods |
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Explicitly Correlated Approaches for Electronic Structure Computations |
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19 | (16) |
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Hybrid Methods: ONIOM(QM:MM) and QM/MM |
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35 | (18) |
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On the Selection of Domains and Pairs in Local Correlation Treatments |
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53 | (30) |
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3. Molecular Modeling Methods |
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Simulations of Temperature and Pressure Unfolding Peptides and Proteins with Replica Exchange Molecular Dynamics |
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83 | (14) |
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Hybrid Explicit/Implicit Solvation Methods |
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97 | (16) |
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Variable Selection QSAR and Model Validation |
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113 | (14) |
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Machine Learning in Computational Chemistry |
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127 | (14) |
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Molecular Similarity: Advances in Methods, Applications, and Validations in Virtual Screening and QSAR |
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141 | (30) |
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5. Applications of Computational Methods |
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Cytochrome P450 Enzymes: Computational Approaches to Substrate Prediction |
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171 | (26) |
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Paul R. Ortiz de Montellano |
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Recent Advances in Design of Small-Molecule Ligands to Target Protein-Protein Interactions |
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197 | (24) |
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Accelerating Conformational Transitions in Biomolecular Simulations |
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221 | (12) |
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Principal Component Analysis: A Review of its Application on Molecular Dynamics Data |
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233 | (30) |
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Solvent Effects on Organic Reactions from QM/MM Simulations |
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263 | (16) |
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Structure-Based Design of New Anti-Bacterial Agents |
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279 | (18) |
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Recent Evaluations of High-Throughput Docking Methods for Pharmaceutical Lead Finding -- Consensus and Caveats |
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297 | (28) |
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| Subject Index |
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325 | |
David Spellmeyer is a Biotechnology Executive and Entrepreneur with over 30 years of broad experience in the life sciences industry. He is Principal at Interlaken Associates where he works closely with both early-stage companies and venture capital firms to build and lead strong pre-clinical R&D scientific teams focused on establishing scientific proof-of-concept for novel innovations. David is also an adjunct Associate Professor of Pharmaceutical Chemistry at the University of California San Francisco (UCSF). He has been actively involved in the entrepreneurship and innovation ecosystem supporting founders, students, post-docs, and faculty, serving as a mentor in programs at UCSF, California Life Sciences Institutes FAST programs, California State Universitys CSUPERB, UC Davis MentorNet, and as a reviewer for NIH SBIR/STTR Study Sections. David has recently served as CSO at Circle Pharma, an Executive-in-Residence at Pandect Biosciences, head of Quality for a diagnostics company, and an executive advisor for several startups. Prior to building Interlaken Associates, he held positions at DuPont Pharma (BMS), Chiron (Novartis), Signature BioScience, Nodality, and IBM Research. David works very closely with business development teams and has completed over 20 non-dilutive strategic corporate partnerships, several mergers, acquisitions, and joint ventures and participated in several rounds of venture financing. He received his BS in computer science and chemistry from Purdue University and his PhD in theoretical organic chemistry from UCLA and completed his post-doctoral training in pharmaceutical chemistry at UCSF.
Lisainfo e-raamatute kohta