图书简介

The International Solvay Institutes; Solvay Scientific Committee for Chemistry; Acknowledgements; Participants; Auditors; Opening Address by Professor M Henneaux; Preface by Professor K Wüthrich; Session 1: Artificial Intelligence/Machine Learning in Chemistry: Artificial Intelligence and Chemistry (A Aspuru-Guzik); Using Machine Learning to Learn Chemistry (T J Martinez); Synthesis Planning, Reaction Discovery, and Design of Chemical Systems Using Computers (B A Grzybowski); Emerging Biophysical Mechanism and Evolution: Synergistic Approaches to Predict Evolutionary Dynamics to Fight Drug Resistance (E I Shakhnovich); Discussions of Session 1; Session 2: Modeling of Functional Materials: Theoretical Modeling of Functional Materials (B M Weckhuysen); Operando Modeling of Functional Nanoporous Materials (V Van Speybroeck); Modeling Emergent Phenomenon Using Chemically Encoded Computations (L Cronin); Excited-State Aromaticity for the Design of New Functional Materials (M Solà); Modeling Metal–Organic Frameworks and Other Functional Materials with Electronic Structure Theories (L Gagliardi and C J Cramer); Towards In-Silico Design of Functional Materials (K Stanciakova and B M Weckhuysen); Discussions of Session 2; Session 3: Models and Experimental Data on Water Dynamic Complexity of Solid/Liquid Interfaces: Morphing Hard and Soft Bio-Inspired Materials by Reaction-Transport Dynamics (C N Kaplan and J Aizenberg); Understanding Molecular Transport Mechanisms at Water–Membrane Interfaces (S Keten); Active Nematics at Interfaces and Surfaces (J M Yeomans); Insight from Computational Approaches into Water at Well-Defined Solid Substrates (A Michaelides); Water at Interfaces: Where Theory Needs to Meet Experiment (M Bonn and Y Nagata); The Quest for Water Repellencies (T Mouterde, P Lecointre and D Quéré); Discussions of Session 3; Session 4: Computational Modeling in High-Resolution Imaging: Beyond the Physical Concepts: Computational Modeling in Fluorescence Nanoscopy (S W Hell); Parameter Estimation and Information Theory in Single-Molecule and Super-Resolution Microscopy (R J Ober and M Vahid); Computational Modeling Enables Robust Multidimensional Nanoscopy (M D Lew); Converting Temporal into Spatial Information (J Enderlein); Data Fusion in Localization Microscopy (H Heydarian, M Bates, F Schueder, R Jungmann, S Stallinga and B Rieger); Multi-Color, Dense and Volumetric Single-Molecule Localization Microscopy and Point-Spread Function Design by Deep Learning (Y Shechtman); Reconstructing Embryonic Development from High-Resolution Light Sheet Microscopy Data (J Huisken); Discussions of Session 4; Session 5: Modeling of Non-Equilibrium Systems and Simulation of Molecular Machines: Non-Equilibrium Systems and Molecular Machines (B L Feringa); The Importance of Correctly Modeling Catalysis for Understanding Molecular Machines (R D Astumian); On the Importance of New Computational Tools for the Construction of Functional Out-of-Equilibrium Reaction Networks (W T S Huck); Modeling of Non-Equilibrium Systems: Reaction Networks for Bioinspired Behavior (A F Taylor); Simulation of Molecular Machines (B Hartke); Non-Equilibrium Steady-States in Artificial Supramolecular Materials (T M Hermans); Autonomous Chemically Driven Materials Systems Inspired from Life (A Walther); Discussions of Session 5; Session 6: Computers in Interactive Structural Biology Leading to Modeling of an Intact Biological Cell: Introduction to Modeling of an Intact Biological Cell: Structural Biology, Fluorescence Microscopy and Computational Methods (T R Cech); Cryo-EM Visualization of Macromolecular Structure and Dynamics (E Nogales); Building Whole-Cell Computational Models to Predict Cellular Phenotypes and Accelerate Discovery (M W Covert and E Agmon); Toward High Resolution Intracellular Maps in Space and Time (M G Haberl, R A E Drigo, M W Hetzer and M H Ellisman); Discussions of Session 6; Index;

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