E-raamat: Computational Modeling: From Chemistry To Materials To Biology - Proceedings Of The 25th Solvay Conference On Chemistry

The International Solvay Institutes; Solvay Scientific Committee for
Chemistry; Acknowledgements; Participants; Auditors; Opening Address by
Professor M Henneaux; Preface by Professor K Wuthrich; Discussions of Session
1: Artificial Intelligence/Machine Learning in Chemistry: Artificial
Intelligence and Chemistry (A Aspuru-Guzik); Using Machine Learning to Learn
Chemistry (T J Martinez); Synthetic Planning, Reaction Discovery, and Design
of Chemical Systems Using Computers (B A Grzybowski); Merging Biophysical
Mechanism and Evolution: Synergistic Approaches to Predict Evolutionary
Dynamics to Fight Drug Resistance (E I Shakhnovich); Discussions of Session
2: Modeling of Functional Materials: Theoretical Modeling of Functional
Materials (B M Weckhuysen); Operando Modeling of Functional Nanoporous
Materials (V Van Speybroeck); Modelling Emergent Phenomenon Using Chemically
Encoded Computations (L Cronin); Excited State Aromaticity for the Design of
New Functional Materials (M Sola); Modelling 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 3: Models and
Experimental Data on Water Dynamic Complexity of Solid/Liquid
Interfaces: Morphing Hard and Soft Bioinspired 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 Quere);
Discussions of 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 Superresolution 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); Multicolor, 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 5: Modeling of
Non-Equilibrium Systems and Simulation of Molecular Machines: Non-Equilibrium
Systems & Molecular Machines (B L Feringa); The Importance of Correctly
Modelling 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 6: Computers in Interactive Structural
Biology Leading to Modelling of an Intact Biological Cell: Introduction to
Modelling 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); Towards High Resolution Intracellular Maps in Space
and Time (M G Haberl, R Arrojo E Drigo, M W Hetzer and M H Ellisman);