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1 Free energy calculations : From theory to applications - CECAM
The goal of this workshop is to survey the state of the art and foster progress in the field of bimolecular recognition, with particular focus ...
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2 CECAM workshop: Free energy calculations
CECAM workshop. Free energy calculations: From theory to applications. June 4th - 8th 2012, Ecole des Ponts ParisTech. To understand fully the vast majority ...
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3 CECAM - Workshop details
ABOUT CECAM. PEOPLE. ACTIVITIES. Workshops ... Orbital-free approach for high energy density physics. September 5, 2012 to September 7, 2012.
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4 The Roots of Bio‐Molecular Simulation: The Eight‐Week ...
The CECAM workshop resulted in the first molecular dynamics ... to compute free energy and entropy, to refine protein structure based on NMR ...
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5 Pratt-CV.pdf - Tulane School of Science and Engineering
CECAM Workshop “Continuing challenges in free energy calculations: Theory and ... American Chemical Society National Meeting, San Diego, March 2012.
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6 MICHAEL R. SHIRTS - University of Colorado Boulder
2012. American Chemical Society COMP OpenEye Outstanding Junior Faculty Award ... CECAM Workshop, “Free Energy Calculations: From Theory to Applications,” ...
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7 David Kofke CV 2021
Profiled in Chemical Engineering Education, Summer 2012 ... Crystalline Phases”, CECAM workshop on Free Energy Calculations: From Theory to.
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8 Conferences page on SklogWiki - a wiki for statistical ...
The following is a chronological list of conferences, seminars, workshops, ... Free energy calculations: From theory to applications June 4-8 (2012) ...
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9 1 of 22 - SimBac – simulations of bacterial systems
CECAM Workshop on Free energy calculations: From theory to applications, 2012. Paris,. France. 4) Aug. 2011: Determining structures of membrane proteins ...
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10 Events – MATHERIALS
... november 2012; CECAM workshop “Free energy calculations: From theory to applications” (co-organized by Tony Lelièvre), Ecole des Ponts, 4-8 june 2012 ...
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11 Travis Sjostrom - Los Alamos National Laboratory
CECAM workshop: Orbital-free approach for high energy density physics, Sept. 2012 (Invited) Paris. Exchange-Correlation free energy functionals.
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12 Lectures and Talks
June 2012, Paris, France, CECAM workshop on Free energy calculations: From theory to applications. Lecture: “Modeling small solute transport using ...
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13 origins and consequences of the 1983 CECAM workshop
Cecam Channel
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14 MolSim-2012: School on Molecular Simulation (Amsterdam, NL)
For full information and application see The registration closes on November 26, 2011.
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15 Molecular Modeling and Drug Design
December 2017: Our review on Free Energy Perturbation calculations is out! and is ... December 2012: Zoe Cournia is a co-organizer in the CECAM workshop: ...
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16 CECAM – Workshop - Psi-k
Program of the International CECAM-Workshop ... Non-adiabatic dynamics of charge and energy transfer at nanoscale interfaces ... 112, 321–370 (2012).
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17 Free Energy Calculations. The Long and Winding Gilded Road
The fourth workshop on free energy calculations held at the Centre Européen de Calcul Atomique et Moléculaire (CECAM) in Lyon, ...
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18 Cirriculum Vitae - James F. Lutsko
Co-organizer of 2019 CECAM workshop “Fundamentals of Density Functional Theory for T> ... methods based on effective free energy models”, (Lausanne, 2008).
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19 Talks - Simulation of Self Assembly
David Wales delivered a series of lectures on energy landscapes as a Visiting Professor. 21 to 23 May 2012: CECAM Workshop on Anchoring Simulations to ...
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20 Oostenbrink Chris - BOKU - Universität für Bodenkultur Wien
Oostenbrink, Ch; (2021): Free energies from molecular simulations: force fields ... CeCAM Workshop Challenges across Large-Scale Biomolecular and Polymer ...
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Generalized ensemble sampling of enzyme reaction free energy pathways. ... Yang, W. (2014, June). the CECAM Tutorial Workshop on "Advances in Biomolecular ...
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22 Wilfred van Gunsteren: 35 Years of Biomolecular Simulation
started at the 1976 CECAM workshop with elements from the ... Approaches to enhance free-energy calculations were introduced,.
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23 Recent & Upcoming Presentations - Yale Chemistry
July 11-July 13, 2018: CECAM Workshop: Frontiers and challenges of ... Mar 18-Mar 22, 2018: "Computational Catalyst Design for Energy Conversion and ...
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24 Theoretical & Computational Nano-Bio Physics - buchete
June 5 - 8, 2012: Applications are invited to attend our CECAM Tutorial "Advances in ... 5-9, 2015, Summer Snowmass Biophysics Workshop, “Free Energy ...
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25 Curriculum Vitae of Giovanni Bussi - ANVUR
Organizer and tutor for the CECAM tutorial “Free-energy calculations with ... within the First International Workshop on Computational Biophysics (IWCBP-1),.
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26 State-of-the art workshop: Challenges in Multiphase Flows
If you are interested in attending this event, please visit the CECAM website ... set approaches [4-6] and methods based upon a Cahn-Hilliard free energy, ...
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27 Curriculum Vitae - Boston University
Snowmass workshop on free energy simulations. Snowmass, CO ... 2012 Organizer (with M. Meuwly, M. Elstner), CECAM Workshop on “Protein Dynamics”.
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28 Curriculum Vitae CHRISTOPHER JARZYNSKI Distinguished ...
Invited Speaker, CECAM Meeting. Continuing Challenges in Free Energy Calculations. Lyon, France, May 12 - 14, 2004. • Invited Speaker, Workshop on Quantum ...
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29 CECAM Workshop "Atomistic simulation in prebiotic chemistry ...
In the last 60 years various prebiotic scenarios have been suggested differing in the type of energy used for the synthesis: e.g. UV irradiation both in ...
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30 Johannes Schöneberg - Max-Planck-Gesellschaft
08-10 Dec 2012, GPU-programming course "CUDA" at HLRS, Stuttgart, Germany ... by using conformation sampling and free energy computation, TComB Group, ...
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31 Talks - Soft Matter Theory - TU Wien
"Free energy landscapes for dendrimer-like DNAs via neural networks" ... C. N. Likos, September 24-27 2018, CECAM Workshop (invited talk), Vienna (Austria).
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"Direct comparison of experimental and theoretical free energy surfaces for macromolecular folding" CECAM. Workshop: Controlling food protein folding and ...
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33 Talks | jain-lab
Invited talk, CECAM workshop on Light-matter interaction and ultrafast nonequilibrium ... Harvesting the free energy of light by plasmonic excitation.
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34 Talks, conference organization - Dr. Jedlovszky Pál
Physics and Chemistry at Fluid-Fluid Interfaces, CECAM Workshop, 11-13 Dec. ... Calculation of the free energy of mixing of two neat liquids in computer ...
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35 Curriculum — Meloni Simone - Docenti Unife
Leader of the team "Nanomaterials for Energy and ICT applications" of the ... CECAM Workshop “Free energy calculations: from theory to applications”, ...
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36 The Eight‐Week CECAM Workshop 'Models for Protein ...'Models_for_Protein_Dynamics'_of_1976
Request PDF | The Roots of Bio‐Molecular Simulation: The Eight‐Week CECAM Workshop 'Models for Protein Dynamics' of 1976 | This year, the Centre Européen de ...
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37 1 Curriculum Vitae for ARIEH WARSHEL PERSONAL Born ...
CECAM Workshop on Nucleic Acids, Orsay, France, July, ... ACS Symposium on Free Energy Perturbation Methods, New Orleans, September,.
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38 Travel Award Program
Awardees participated in workshops in 15 countries and regions: Austria, Brazil, ... Free Energy Workshop '15: Computing Free Energy Across ...
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39 Michel Alain Cuendet - SIB Pages
Molecular dynamics simulation with focus on non-equilibrium free energy methods. ... Mechanisms in Proteins", CECAM Workshop: Multiscale Simulations of.
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40 Invited Talks | Malcolm I. McMahon
HEDS 2022: International Conference on High Energy Density Science 2022, ... 2013; CECAM Workshop on “New Insights on Metals Under Extreme Conditions”, ...
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41 Tamar Schlick
Chromatin structure and dynamics workshop, Telluride, CO (2012) ... Mathematical and Numerical Methods for Free Energy Calculations, Christophe Chipot and ...
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42 Curriculum Vitae Derek Stein - Researchers @ Brown
“Controlling the Conformations and Transport of DNA by Free Energy Landscaping”, Elijah ... CECAM workshop “Nanofluidics in physics and biology”.
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43 Jasna Brujić
France, June 2012. 46) Reconstructing free energy landscapes from nonequilibrium relaxation trajectories, Cecam. Workshop: Free energy calculation: From ...
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44 CoMSEF Newsletter
CoMSEF Workshop: Hands-on with Molecular Simulation ... Wenzel state due to large free energy barriers associated with the unfavorable ...
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45 Ching-Hwa Kiang Research Group
"Mechanical Control and Free Energy Landscapes of Single Protein and DNA ... and Molecular Computations (CECAM) workshop: Theory of Single Molecule Force ...
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46 Thomas L Beck - UC Research Directory
... Parsegian of NIH CECAM workshop on Real Space methods in Electronic Structure Calculations Sanibel Symposium- organized a session on ion channels.
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47 Kepp Research
thermochemically consistent free energies of solvated ions (with W. L. Jorgensen, Yale, 2006, ... the role of metal ions in Alzheimer's disease (2012-),
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48 Publications - Matthias Rupp
Matthias Rupp: Accurate Energy Predictions for Materials and Molecules via Machine Learning, CECAM Workshop on Improving the Accuracy of Ab-Initio ...
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49 Theoretical and computational studies of non-equilibrium and ...
(i) non-RRKM, where the internal vibrational energy redistribution is not ... In the CECAM workshop related to the present themed issue, ...
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50 Michele Ceriotti - Ecole Polytechnique Federale de Lausanne
CECAM Workshop “Quantum Monte Carlo meets Quantum Chemistry”, ... “Simplifying the representation of complex free-energy landscapes using sketch-map”, ...
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51 Publications | cecam
Additionally, high energy physics and relativistic effects have recently been ... The purpose of this workshop is to bring together leading scientists from ...
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52 Publications and Communications - Florent Hédin
Oct. 2017 Performance and Free Energy Estimation for Solvated Polypeptides ... June 2017, Poster, CECAM workshop, Beyond Kds: New computational methods to ...
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53 Jürg Hutter - Talks & Posters - UZH - Department of Chemistry
Vladimir Rybkin, 01.2020: Workshop on "Total Energy and Force Methods", San Sebastian, ... 2016: CECAM Workshop: Interface processes in photochemical water ...
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54 Invited Talks - MMBioS - University of Pittsburgh
September 17, 2021: CECAM Workshop on "Quantifying Protein Dynamics and ... The Workshop for Free Energy Calculations: Three Decades of Adventure in ...
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55 Curriculum Vitae – Stephen D. Bond
July 27 – 29, 2009, CECAM Workshop on Fundamental Aspects of Deterministic ... June 15 – 20, 2008, Mathematical and Numerical Methods for Free Energy ...
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56 Tony LELIEVRE - Ecole des Ponts ParisTech
Ordway visiting professor 2012-2013, University of Minnesota. ... Co-organizer of a CECAM workshop on Free energy calculations : From theory to.
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57 Frank Noé - Curriculum Vitae
2009 - 2012. Acquired and served as a Founding Director of the CECAM node at FU Berlin. 2012 -. Faculty Member, Berlin Mathematical School (BMS).
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58 Curriculum Vitae Margaret E. Johnson - Krieger Web Services
Thermodynamics and free energy landscape of BAR-domain dimerization from ... CECAM Workshop: Numerical Techniques for Nonequilibrium Steady-States.
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59 C3 - D-CHAB - ETH Zürich
CECAM Workshop on Starting Structures for Polymer Simulation (Paris, France) ... Workshop on free energy calculations (Snowmass, USA).
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Investigation and application of novel free energy calculations ... 2013 TAPPO workshop, Levi, Finland; 2012 CECAM workshop - Design of Self-assembling ...
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61 Untitled
CECAM workshop “Ion Transport from Physics to Physiology: the Missing ... From Fitness to Free Energy Landscapes and Back”, Philadelphia May 4th, 2018.
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62 Prof. Dr. Mag. Christoph Dellago
Organizer of the CECAM Workshop "Characterizing and Studying Transition Mechanisms ... Free Energy Calculations, Springer Series in Chemical Physics Vol.
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63 Joseph A. Morrone - IBM Research
Workshop on Free Energy Methods in Drug Design: Targeting Cancer, ... 2012. CECAM School on path integral molecular dynamics, Toulouse, ...
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64 People Presentations
29 Jun 2019, D. R. Salahub, Towards free-energy profiles for nano-catalyzed chemical ... CECAM Workshop on Structure Prediction of Nanoclusters from Global ...
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65 Curriculum Vitae of Carlo Pierleoni Degrees and Academic career ...
CECAM workshop on “Ab-Initio Simulation Method beyond Density Functional ... to compute free energies [97, 96, 95, 94, 93, 92, 91, 90, 89, 86, 83, 82, 80, ...
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66 Computational and Theoretical Modeling of Active Nematics in ...
1/2007-12/2012 ... Department of Energy, Basic Energy Sciences ... CECAM workshop, The Physics of Protein Self-Assembly, Lausanne, Switzerland June 2015.
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67 CECAM Lectures
CECAM Lectures. CECAM Lectures. CECAM MARVEL Classics ... Free-energy of solids: origins and consequences of the 1983 CECAM workshop.
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68 Cournia Lab - BRFAA - Biomedical Research Foundation ...
February 2013: Read our latest paper on Free Energy Calculations on ihibitors of the ... December 2012: Zoe Cournia is a co-organizer in the CECAM workshop: ...
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69 Talks and Workshops - University of Warwick
2012 · Nov 2012 Invited talk at ADGLASS workshop Atomistic modelling for Industrial Product Development, Bremen. · Sept 2012 Invited talk at CECAM workshop on ...
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70 IgnacioFranco - School of Arts & Sciences
“MOLpull: A tool for molecular free energy reconstruction along a ... CECAM-Psi-k Workshop on “Charge carrier dynamics in nanostructures:.
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71 Giacomo Fiorin CV
Free-energy computation and enhanced sampling methods. ... CECAM workshop “Ions, membrane and channels: Multiscale simulations ... 8/21/2012.
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72 Curriculum Vitae Ramon Ravelo - UTEP Faculty Profiles
2012. Visiting Staff Member, Computational Physics Division, ... “Free Energy Calculations of Cu-Sn Interfaces”, R. Ravelo and M.I. Baskes, ...
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73 cecam - EasyBuild
19th International Workshop on Computational Physics and. Materials Science: Total Energy and Force Methodi ... Joly Sky Free emerging interest nferences.
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74 Downloads » Luca monticelli - DSIMB
Theory Comput. (2012), 8, 1370−1378 (DOI: 10.1021/ct3000102). ... Free Energy of WALP23 Dimer Association in DMPC, DPPC, and DOPC bilayers
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75 Research - Professor Nick Quirke - Imperial College London
... Athens, Greece, 2018; Nanobio interactions', CECAM workshop on "Bio-, ... Ulam computer simulation workshop, UCSW, Lviv, June, 201; Free energy of ...
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76 RENATA M. M. WENTZCOVITCH Professor of Applied Physics ...
Leite (Physics, Nuclear Energy Research Institute, University of São Paulo) ... insights from first principles studies, Proceedings of CECAM Workshop on ...
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77 Curriculum Vitae of Giovanni Bussi - Trieste - SISSA
Andrea Pérez Villa, PhD student, SISSA (2012-2015). ... Organizer and tutor for the CECAM tutorial "Free-energy calculations with.
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78 Full publication list - François-Xavier Coudert
“Free energy landscapes for the thermodynamic understanding of ... dipole, IR and more”, CECAM workshop on New developments for.
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79 Publications
Pal, and Emilio Gallicchio. Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method. J. Chem. Inf.
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80 The CECAM electronic structure library and the modular ...
The same project has partly funded the extended software development workshops in which most of the ESL coding effort has happened. A.G., S.M., and E.A. ...
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81 Allostery in Its Many Disguises: From Theory to Applications
Such events may involve high free-energy barriers and long transition ... for support of the CECAM workshop on Computational Approaches to ...
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82 Chiara Cappelli - EMBEDLAB@SNS
2014 CECAM Workshop Binding free energy and kinetics: computation meets experiment, Italy. 2013 Avogadro Colloquia-Second Edition, Italy. 2012 CECAM ...
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83 Publications - Miao Lab
Invited Talk,Vertex Workshop on Free Energy Methods in Drug Design: Targeting Cancer” ... Miao, Y., L. Hong, Z. Yi and J. C. Smith (2012), ...
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84 Dr. Giuseppe D'Adamo - INFN Roma
1-Crystalline free energies of micelles of diblock copolymer solutions ... has been selected by the Virtual Journal of Biological Physics-June 15-2012)
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85 Oral Presentations - the Gohlke Group
CECAM Workshop Multiscale Modeling from Macromolecules to Cell: Opportunities and ... Free energy profile and the dimer-to-monomer equilibrium of the ...
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86 GAURAV ARYA - University of California San Diego
Center for Physics Workshop on Evolutionary Dynamics and Information Hierarchies, ... D. Meluzzi, A. Maitra, and G. Arya, “Extraction of free energies from ...
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87 M Scott Shell -
Outstanding Faculty Award, UCSB Housing & Residential Services, 2012 ... replica-exchange approach to computing peptide conformational free energies,” Mol.
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88 Zhou cv8_2018 - UIC Chemistry - University of Illinois Chicago
2009 & 2011, Organizer, Telluride Workshop on Macromolecular Crowding ... Reduced curvature of ligand-binding domain free energy surface.
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89 DAVE THIRUMALAI Collie-Welch Reagents Professor in ...
Chair 2012 Gordon Research Conference “Protein folding and Dynamics” January ... "Structures and Free-Energy Landscapes of the Wild Type and Mutants of the ...
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90 Valerie Daggett - UW Departments Web Server
CECAM Workshop: Challenges across Large-Scale Biomolecular and Polymer ... V. Daggett, P.A. Kollman and I.D. Kuntz, Free Energy Perturbation ...
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91 Marina Guenza
2012-present Professor – Department of Chemistry – University of Oregon ... which preserves the free energy, structural correlations, and thermodynamic ...
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92 Gavin E. Crooks - Curriculum vitae - 2022
David A. Sivak and Gavin E. Crooks. Near-equilibrium measurements of nonequilibrium free energy. Phys. Rev. Lett., 108(15):150601 (2012b).
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93 YINGLONG MIAO - Computational Biology - Experts at KU
Gaussian Accelerated Molecular Dynamics: Free Energy Calculations of Biomolecular Interactions ; Venue: Santa Fe Workshop “Free energy calculations: Entering the ...
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94 Lee-Ping Wang Curriculum Vitae
Thesis: Theoretical investigation of solar energy capture and water oxidation catalysis. B.A. in Physics, UC Berkeley. May 2006. Research Advisor: Prof.
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