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
12 South Drive, Bldg. 12A, Suite 3053
Rockville, MD 20892-5690


Unless otherwise specified, seminars are at Thursday Noon,
in the conference room 3053S of Bldg. 12A.

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Date: Oct. 19, 2018
Speaker: Dr. Gerhard König
Affiliation: Laboratory of Biomolecular Simulation Research, Rutgers University
Presentation: "On the accuracy and convergence of multi-scale free energy simulations"

Date: Nov. 1, 2018
Speaker: Prof. Frank Brown
Affiliation: University of California, Santa Barbara
Presentation: "Mechanics and Dynamics of Simulated Membranes: Extraction of Bending Moduli and Difficulty in the Extraction of Diffusion Coefficients".

Date: Nov. 08, 2018
Speaker: Dr. Danil Kaliakin
Affiliation: Department of Chemistry, Purdue University
Presentation: "Fragment Molecular Orbital study of Excitonic Interactions
in Fenna-Matthews-Olson Complex"

Date: Nov. 15, 2018
Speaker: Prof. Ed O'Brien
Affiliation: Department of Chemistry, Pennsylvania State University
Presentation: "Non-equilibrium coupling of protein structure and function to translation elongation kinetics"

Date: Nov. 29, 2018
Speaker: Amy Rice
Affiliation: Illinois Institute of Technology
Presentation: "Toward a comprehensive atomistic view of bacterial outer membrane remodeling"

Date: Dec. 6, 2018
Speakers: Dr. Kenneth A. Jacobson and Dr. Veronica Salmaso
Affiliation: Laboratory of Bioorganic Chemistry
National Institute of Diabetes & Digestive & Kidney Diseases, NIH
Presentation: Computational modeling of G protein-coupled receptors

Date: Dec. 13, 2018
Speaker: Agnieszka Karczynska
Affiliation: University of Gdansk
Presentation: "Coarse-grained molecular dynamics simulations of proteins with UNRES force field assisted by knowledge-based information"

Date: Dec. 20, 2018
Speaker: Prof. Nicolae-Viorel Buchete
Affiliation: University College Dublin, Ireland
Presentation:"Amyloid Fibril Design: Limiting Structural Polymorphism in Alzheimer’s Aβ Protofilaments"

Date: Jan. 10, 2019
Speaker: Prof. Jeffery Klauda
Affiliation: Department of Chemical and Biomolecular Engineering, University of Maryland
Presentation: "Lipid Membranes of the Stratum Corneum and How Lipids can Influence Ion Permeation in alpha-Hemolysin"

Date: Jan. 31, 2019
Speaker: Eliseo Marin-Rimoldi
Affiliation: MolSSI, Virginia Tech
Presentation: "An Overview of The Molecular Sciences Software Institute"
Speaker: Taylor Barnes
Affiliation: MolSSI, Virginia Tech
Presentation: "The MolSSI Driver Interface: Software Interoperability Made Simple"

Date: Feb. 28, 2019
Speaker: Dr. Lauren Porter
Affiliation: Looger Lab, Howard Hughes Medical Institute, Janelia
Presentation:"Surveying the sequence space landscape of fold-switching proteins"
NOTE: Alternate location: Bldg 50, Room 3328


Date: Mar. 7, 2019
Speaker: Prof. Emanuele Paci
Affiliation: Biological Sciences, University of Leeds, UK
Presentation: “Hydrogen-deuterium exchange and ab initio protein structure determination”
Note: This seminar will take place at 12:00 n.

Date: Mar. 7, 2019
Speaker: Prof. Juyong Lee
Affiliation: Assistant Professor, Dept. of Chemistry, Kangwon National University, South Korea
Presentation: "Predicting protein-ligand binding affinity using 3D convolutional neural network"
Note: This seminar will take place at 3:00 pm.


Date: Mar. 28, 2019
Speaker: Prof. Dušanka Janežic,
Affiliation: University of Primorska
Faculty of Mathematics, Natural Sciences and Information Technologies Koper, Slovenia
Presentation: "Protein interaction atlas for prediction of genetic variations involved in drug interactions and disease development"

Date: Apr. 11, 2019
Speaker: Marc C. Nicklaus, Ph.D.
Affiliation: Computer-Aided Drug Design (CADD) Group, National Cancer Institute NIH
Presentation: "Synthetically Accessible Virtual Inventory (SAVI): Billions of Easily Synthesizable Compounds for Drug Design"
Note: This seminar will take place at 2:00 pm.

Date: Apr. 23, 2019
Speaker: Dr. Soohyung Park
Affiliation: Lehigh University
Presentation: “Binary Bilayer Simulations for Quantitative Characterization of Membrane Protein-Lipid Interactions”


Date: May. 23, 2019
Speaker: Felix Aviat
Affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, Paris, France
Presentation: “Recent evolutions in polarizable MD simulations”

Date: May. 30, 2019
Speaker: Nicolae-Viorel Buchete
Affiliation: School of Physics, University College Dublin
Presentation: "Enhanced sampling methods for simulations of amyloid-forming peptides"

Date: Jun. 6, 2019
Speaker: Qianyi Cheng
Affiliation: Department of Chemistry, University of Memphis
Presentation:“RINRUS Toolkit and its Applications”
Speaker: Nathan J DeYonkers
Affiliation: Department of Chemistry, University of Memphis
Presentation:“Exploring Convergence of Thermodynamic and Kinetic Properties of QM-cluster Enzyme Models”

Date: Aug. 8, 2019
Speaker: Prof. Edward Lyman
Affiliation: Dept of Physics, University of Delaware
Presentation: "Surface viscosity and interleaflet friction of membranes from all-atom simulations"

Date: Sept. 12, 2019
Speaker: Prof. Christopher Rowley
Affiliation: Dept of Chemistry, Memorial University of Newfoundland
Presentation: "Gasotransmitter Permeability of Plasma and Mitochondrial Membranes using Bayesian Analysis"
Note: This seminar will take place at 3:00 pm.






Last edited by Ruben; 02/26/20 05:13 PM.