Laboratory of Computational Biology weekly seminar series

Meeting announcements for the weekly seminars hosted by the groups of Richard Pastor and Bernard Brooks (Laboratory of Computational Biology, NHLBI, NIH).


Laboratory of Computational Biology
National Heart, Lung and Blood Institute
Suite T900, MSC 9314
5635 Fishers Lane
Rockville, MD 20852-9314


Unless otherwise specified, seminars are at Thursday Noon,
in our conference room T918.

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Date: Sept. 15, 2016
Speaker: Dr. Andrew Simmonett
Affiliation: LCB, NHLBI, NIH
Presentation: “Analytic Hessians for Particle Mesh Ewald electrostatics.”

Date: Sept. 22, 2016
Speaker: Dr. Christina Bergonzo
Affiliation: Cheatham Lab, University of Utah
Presentation: “A Recent History of RNA Force Field Analysis and Development”

Date: Sept. 29, 2016
Speaker: Dr. Yong Sok Lee
Affiliation: CMM, CIT, NIH
Presentation: “Astatination of Aryliodonium Salts for alpha immunotherapy ”

Date: Oct. 13, 2016
Speaker: Ms. Kelly Tran
Affiliation: Georgetown University
Presentation: "Reduction Potential Calculations of FeS Clusters in Thermus thermophilus Respiratory Complex I"

Date: Oct. 20, 2016
Speaker: Dr. Gerhard Koenig
Affiliation: Max-Planck Institut for Kohlenforschung, Mulheim an der Ruhr, Germany
Presentation: "Predicting distribution coefficients in the SAMPL5 blind challenge".

Date: Oct. 27, 2016
Speaker: Prof. Wei Yang
Affiliation: Florida State University
Presentation: "Enabling long timescale sampling of protein motions".

Date: Nov. 10, 2016
Speaker: Prof. Janez Konc
Affiliation: University of Ljubljana, National Institute of Chemistry, Ljubljana, Slovenia
Presentation: "New approaches for binding site and ligand prediction and their use in drug discovery".

Date: Nov. 15, 2016
Speaker: Josh Rackers
Affiliation: Washington University in St. Louis
Presentation: "AMOEBA 2.0: A first-principles force field for accurate simulation of biomolecules"

Date: Nov. 17, 2016
Speaker: Dr. Isaak Daniels
Affiliation: University of Kansas
Presentation: "Energy-Related Applications of Molecular Simulations"

Date: Nov. 22, 2016
Speaker: Dr. Aviel Chaimovich
Affiliation: Max Planck Institute for Polymer Research, Mainz, Germany
Presentation: "Relative Resolution: A Hybrid Formalism for Fluid Mixtures".

Date: Dec. 8, 2016
Speaker: Dr. John Chodera
Affiliation: the Memorial Sloan Kettering Cancer Center, New York City, NY
Presentation: "Redesigning Drug Design"

Date: Dec. 29, 2016
Speaker: Dr. Qianyi Cheng
Affiliation: Korean Institute for Advanced Studies
Presentation: "Protein Structure Refinement"

Date: Jan. 12, 2017
Speaker: Dr. Andreas Kramer
Affiliation: Bonn-Rhein-Sieg University of Applied Sciences in Sankt Augustin, Germany
Presentation: "Automated Global and Local Optimization Methods for Atomistic Force Field Development"

Date: Feb. 16, 2017
Speaker: Dr. Shuqiang Niu
Affiliation: Department of Chemistry, Texas A&M University
Presentation: "Computational Simulation and Design of Organic Photovoltaic Solar Cell".

Date: Feb. 23, 2017
Speaker: Dr. chamila chathuranga dharmawardhana
Affiliation: Georgetown University
Presentation: "Structure and mechanical properties of Cement and intermetallic compounds via ab-initio simulations"

Date: March 20, 2017
Speaker: Prof. Dirk Reith
Affiliation: Bonn-Rhein-Sieg University of Applied Sciences Sankt Augustin, Germany
Presentation: "Force Field Development methods for atomistic and mesoscopic models of soft matter systems"

Date: March 21, 2017
Speaker: Dr. Karl Kirschner
Affiliation: Bonn-Rhein-Sieg University of Applied Sciences Sankt Augustin, Germany
Presentation: "Development and use of molecular database for optimizing force"

Date: March 30, 2017
Speaker: Andrew Zgorski.
Affiliation: Dept of Physics, University of Delaware.
Presentation: "Transport Properties and Hydrodynamics in Coarse-Grained Models".

Date: April 4, 2017
Speaker: Dr. Juyong Lee
Affiliation: LCB, NHLBI, NIH
Presentation: "Finding multiple reaction pathways via global optimization of action"

Date: April 13, 2017
Speaker: Prof. Dusanka Janezic
Affiliation: University of Primorska, Koper, Slovenia
Presentation: Protein Binding Sites Dynamics in Drug Discovery

Date: April 20, 2017
Speaker: Dr. Florentina Tofoleanu
Affiliation: LCB, NHLBI, NIH
Presentation: "Free energy calculations: from cavitands to proteins"

Date: April 25, 2016
Speaker: Dr. Gerhard Koenig
Affiliation: Department of Theory, Max-Planck-Institut für Kohlenforschung
Presentation: "The Art of the Soluble: Predicting Hydration Free Energies and Distribution Coefficients".

Date: April 26, 2017
Speaker: Prof. Adrian Roitberg
Affiliation: University of Florida; Gainesville, Florida
Presentation: "Machine learning in quantum chemistry: the hype and the data. Is it time for the rise of the machines?"

Date: May 4, 2017
Speaker: Dr. Joshua Rackers
Affiliation: Washington University in St. Louis
Presentation: “A Physics-based van der Waals Functional Form for AMOEBA 2.0”

Date: May 11, 2017
Speaker: Dr. Victor Batista
Affiliation: Yale University
Presentation: "QM/MM Studies of Photosystem II and Visual Rhodopsin"

Date: May 25, 2017
Speaker: David Hurwitz
Affiliation: NCBI, NLM, NIH
Presentation: “Estimating the defocus distance for each particle in a cryo-EM micrograph”

Date: June 15, 2017
Speaker: Prof. Toshiko Ichiye
Affiliation: Georgetown University
Presentation: "Quasiharmonic Analysis of P-T Effects on Local vs Collective Motions in Proteins"

Date: June 22, 2017
Speaker: Dr. Youngchan Kim
Affiliation: NIAAA, NIH
Presentation: "Investigating the mechanism of ultra-fast energy transfer between Venus oligomers using time-resolved anisotropy, fluorescence correlation spectroscopy, and photon antibunching"

Date: June 27, 2017
Speaker: Ms. Oriana de Vos
Affiliation: Center for Molecular Modeling, Ghent University, Belgium
Presentation: “Comparison of direct simulation and model propagators for oxygen diffusion in membranes"

Date: June 28, 2017
Speaker: Dr. Juan Perilla
Affiliation: University of Delaware
Presentation: "Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations"

Date: June 29, 2017
Speaker: Prof. Amarda Shehu
Affiliation: Dept. of Computer Science, George Mason University
Presentation: "Sample-based Models of (Altered) Protein Energy Landscapes Reveal much about (Dys)Function"

Date: July 6, 2017
Speaker: Prof. An Ghysels
Affiliation: Center for Molecular Modeling, Ghent University, Belgium
Presentation: “Position-dependent diffusion in and through membranes”.

Date: July 25, 2017
Speaker: Prof. Sally Pias
Affiliation: New Mexico Tech
Presentation: "Lipids as Pathways for Cellular Oxygen Diffusion: Molecular Simulation Studies"

Date: July 27, 2017
Speaker: Joe Persichetti
Affiliation: Pennsylvania State University
Presentation: "Using the Finite-Temperature String Method to Account for an Ensemble of Pathways"

Date: Aug. 17, 2017
Speaker: Prof. Peng Tao
Affiliation: Department of Chemistry, Southern Methodist University
Presentation: "Exploring protein allostery through systematic perturbation and machine-learning methods"

Date: Aug. 18, 2017
Speaker: Andreas Krämer
Affiliation: Bonn-Rhein-Sieg University of Applied Sciences, Sankt Augustin, Germany
Presentation: "Comparison & optimization of fixed-point charge & polarizable force fields for the simulation of water-alkane systems"

Date: Aug. 24, 2017
Speaker: Prof. Dusanka Janezic
Affiliation: University of Primorska, Koper, Slovenia
Presentation: "New computational tools at the molecular scale for protein-ligand binding in drug discovery"

Date: TBD
Speaker: Dr. FNU Samarjeet
Affiliation: John Hopkins University
Presentation: "p21 periodic boundary condition in charmm domdec "



Edited by wxw (08/14/17 11:56 AM)
_________________________
Xiongwu Wu, Ph.D
NIH, NHLBI
5635 Fishers Lane, Room T904, MSC 9314
Bethesda, MD 20892-9314