Workshops Scientific Reports 2018 2 In 2018, the CECAM flagship program sponsored 53 workshops and 19 schools in the area of molecular and materials simulations. 13 workshops and 5 schools took place at the CECAM Headquarters in EPF-Lausanne, with an additional 3 workshops held in Switzerland at USI Lugano. 2988 scientists from 63 different countries were involved in these events. These figures consolidate the growing trend in activities and participation registered in the last few years. The nodes’ contribution to the success of the flagship program is substantial and greatly benefits from the diversity and geographical spread of the CECAM network. This publication presents the main findings of our workshop program as described in the scientific reports submitted to CECAM by the organizers. These reports demonstrate the variety of topics discussed at CECAM events, ranging from the traditional core areas of electronic structure and statistical mechanics to more recent domains including data driven science and genomics. Reports from the workshop program of the E-CAM project (www.e-cam2020.eu) are also presented here. E-CAM is funded by the Horizon2020 program, coordinated by CECAM HQ and it involves 16 CECAM Nodes. The project implements a complementary set of actions in software development, training and interactions with industry with the medium-long term goal of creating applications and competence to fully exploit high-end HPC capacities in Europe. Post-doctoral and software engineer fellowships are directly funded by the project and, in the first three years of the project 10 fellows and 3 software engineers have been deployed in institutions affiliated with 13 nodes across the network. CECAM contributes to the project, which has considerably enhanced collaborations between nodes and scientists in our community, by funding 4 Extended Software Development, 2 State of the Art, and 2 Scoping (industry oriented) Workshops per year. This publication documents the excellent health of CECAM, the longest-standing European institution devoted to promoting research in modelling and simulations, as it approaches 50 years of existence. It also provides an engaging and complete description of the state of the art in well-established and new domains of simulation. Scientific excellence, timely selection of topics, a friendly and open environment to foster discussion and promote interactions of leaders in the field and new practitioners among themselves and with each other are at the core of our service. We are committed to continue along the same path, benefitting from the invaluable input and work of the community that recognizes, establishes and sustains CECAM’s role as a global key player in our domain. 3 Table of Contents Anharmonicity and Thermal Properties of Solids .................................................. 7 Frontiers in Computational Biophysics: Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology .................................. 11 CECAM-Lorentz Joint Workshop: Multiscale-Modelling of Nucleosomes and Their Positioning on DNA ......................................................................................... 15 Electronic Structure Library Coding Workshop: ESL Demonstrator .................. 19 3rd NOMAD (Novel Materials Discovery) Industry Workshop ............................. 23 Frontiers of Electronic Structure: Correlated Electron Materials ........................ 27 Electrostatics in Concentrated Electrolytes ........................................................... 29 Multiscale Modelling in Electrophysiology: From Atoms to Organs .................. 34 Emerging Technologies in Scientific Data Visualisation ...................................... 38 CompAllo: Towards a Unified Approach to the Analysis and Design of Allostery ...................................................................................................................... 42 Strongly Correlated Materials: Experiments and Computation ........................... 46 Phoretic Effects at the Nanoscale ............................................................................ 50 Epigenetics and Multiscale Genomics .................................................................... 54 Solubility Physiological Role of Ions in The Brain: Towards a Comprehensive View by Molecular Simulation .................................................................................. 58 Liquid Liquid Phase Separation in Cells ................................................................. 62 Proteins in Realistic Environments: Simulation Meets Experiment ................... 66 Bio-, Chem-, and Nanoinformatics Approaches to Study Bionano Interface .... 70 Les Houches – TSRC Protein Dynamics Workshop .............................................. 72 Machine Learning at Interfaces ................................................................................ 76 Open Databases Integration for Materials Design ................................................. 80 Hot Colloids ................................................................................................................ 84 Multi-Scale Modelling of Flexible and Disordered Porous Materials .................. 89 Nano-Structured Soft Matter: A Synergy of Approaches to Amphiphilic and Block Copolymer Systems ........................................................................................ 93 Non-Adiabatic Quantum Dynamics: From Theory to Experiments ..................... 97 Crystal Defects for Qubits, Single Photon Emitters and Nanosensors ............ 101 International Workshop on Computational Electrochemistry ........................... 108 Frontiers and Challenges of Computing Metals for Biochemical, Medical and Technological Applications .................................................................................... 112 4 Interfacing Machine Learning and Experimental Methods for Surface Structures (IMPRESS) .............................................................................................. 116 Frontiers of Coarse Graining in Molecular Dynamics ......................................... 120 Emergence of Surface and Interface Structure from Friction, Fracture and Deformation .............................................................................................................. 124 CECAM/Psi-k Research Conference: Biomolecular Electronics (BIOMOLECTRO) ...................................................................................................... 129 8th Workshop on Time-Dependent Density-Functional Theory: Prospects and Applications .............................................................................................................. 134 Computational Biophysics on Your Desktop: Is That Possible? ...................... 139 Excitonic Insulator: New Perspectives in Long-Range Interacting Systems .. 143 Normal Modes of Biological Macromolecules: Methods and Applications ..... 147 New Frontiers in Particle-Based Multiscale and Coarse-Grained Modeling .... 151 Heterogeneous Ice Nucleation: The Ultimate Challenge for Molecular Modelling? ................................................................................................................. 156 Charged Species in Bulk and at Interfaces: Mobility and Motility of Macromolecular Systems ........................................................................................ 161 Collective Behavior of Soft and Active Matter Under Confinement .................. 165 Topological Phases in Condensed Matter and Cold Atom Systems ................ 169 CECAM-Lorentz Joint Workshop: Integrating Molecular Simulation with Machine Learning/Artificial Intelligence for Advance Material Design ............. 173 Next Step in Random Walks: Understanding Mechanisms Behind Complex Spreading Phenomena ............................................................................................ 176 Frontiers in Molecular Dynamics: Machine Learning, Deep Learning and Coarse Graining ....................................................................................................... 180 Multiscale Simulations of Allosteric Regulatory Mechanisms in Cancer- Associated Proteins and Signaling Protein Networks ........................................ 182 Protein-Peptide Interactions: Peptide Identification, Binding Prediction and Design ........................................................................................................................ 187 Ab Initio Spin Modelling .......................................................................................... 192 Modeling Metal-Based Nanoparticles: Environment and Dynamical Effects .. 196 5 E-CAM Workshops 2018 ESDW7: Quantum MD Part II .................................................................................. 201 Scoping Workshop: Dissipative Particle Dynamics: Where Do We .................. 205 Stand on Predictive Application? .......................................................................... 205 Scoping Workshop: Solubility Prediction ............................................................ 210 Scoping Workshop: Building the Bridge Between Theories and Software: SME as a Boost for Technology Transfer in Industrial Simulative Pipelines ............................................. 214 Extended Software Development Workshop: Quantum Dynamics .................. 219 Extended Software Development Workshop: Intelligent High Throughput Computing for Scientific Applications .................................................................