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EmilioGallicchioLab

A Novel Surface Area Algorithm for GPUs added to OpenMM. After a year-long effort, we finally developed an efficient implementation of the Gaussian-based volume and surface area model for GPUs. The work, performed in collaboration with Peter Eastman. Posted Jan 8, 2017, 9:30 AM. Publication on binding free energy study of RNase H inhibitors. Posted Sep 18, 2016, 8:25 AM. Posted Sep 7, 2016, 6:24 AM. Publication on SAMPL5 host-guest blinded challenge. Posted Sep 24, 2016, 9:38 AM. Showing posts 1 - 4.

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EmilioGallicchioLab | compmolbiophysbc.org Reviews
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A Novel Surface Area Algorithm for GPUs added to OpenMM. After a year-long effort, we finally developed an efficient implementation of the Gaussian-based volume and surface area model for GPUs. The work, performed in collaboration with Peter Eastman. Posted Jan 8, 2017, 9:30 AM. Publication on binding free energy study of RNase H inhibitors. Posted Sep 18, 2016, 8:25 AM. Posted Sep 7, 2016, 6:24 AM. Publication on SAMPL5 host-guest blinded challenge. Posted Sep 24, 2016, 9:38 AM. Showing posts 1 - 4.
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2 people
3 research blog
4 publications
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7 news and events
8 recent announcements
9 by emilio gallicchio
10 cuny irg award
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EmilioGallicchioLab | compmolbiophysbc.org Reviews

https://compmolbiophysbc.org

A Novel Surface Area Algorithm for GPUs added to OpenMM. After a year-long effort, we finally developed an efficient implementation of the Gaussian-based volume and surface area model for GPUs. The work, performed in collaboration with Peter Eastman. Posted Jan 8, 2017, 9:30 AM. Publication on binding free energy study of RNase H inhibitors. Posted Sep 18, 2016, 8:25 AM. Posted Sep 7, 2016, 6:24 AM. Publication on SAMPL5 host-guest blinded challenge. Posted Sep 24, 2016, 9:38 AM. Showing posts 1 - 4.

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1

News & Events - EmilioGallicchioLab

http://www.compmolbiophysbc.org/project-updates

A Novel Surface Area Algorithm for GPUs added to OpenMM. Posted Jan 8, 2017, 8:08 AM. By Emilio Gallicchio [ updated Jan 8, 2017, 9:30 AM. After a year-long effort, we finally developed an efficient implementation of the Gaussian-based volume and surface area model for GPUs. The work, performed in collaboration with Peter Eastman. Vijay Pande at Stanford University,. Is described in a recent publication to appear in the Journal of Computational Chemistry:. Vijay S. Pande,. Pdf of submitted manuscript.

2

Publication on SAMPL5 host-guest blinded challenge - EmilioGallicchioLab

http://www.compmolbiophysbc.org/project-updates/publicationonsampl5host-guestblindedchallenge

Publication on SAMPL5 host-guest blinded challenge. Posted Aug 24, 2016, 12:50 PM. By Emilio Gallicchio [ updated Sep 24, 2016, 9:38 AM. Our contribution to the SAMPL5 blinded challenge is now described in a paper to appear in the Journal of Computer Aided Molecular Design:. Rajat Kumar Pal,. William Flynn, J. Unchao Xia, R. Onald M Levy,. A Combined Treatment of Hydration and Dynamical Effects for the Modeling of Host-Guest Binding Thermodynamics: The SAMPL5 Blinded Challenge. Pdf of submitted manuscript.

3

A Novel Surface Area Algorithm for GPUs added to OpenMM - EmilioGallicchioLab

http://www.compmolbiophysbc.org/project-updates/anovelsurfaceareaalgorithmforgpusaddedtoopenmm

A Novel Surface Area Algorithm for GPUs added to OpenMM. Posted Jan 8, 2017, 8:08 AM. By Emilio Gallicchio [ updated Jan 8, 2017, 9:30 AM. After a year-long effort, we finally developed an efficient implementation of the Gaussian-based volume and surface area model for GPUs. The work, performed in collaboration with Peter Eastman. Vijay Pande at Stanford University,. Is described in a recent publication to appear in the Journal of Computational Chemistry:. Vijay S. Pande,. Pdf of submitted manuscript.

4

Teaching - EmilioGallicchioLab

http://www.compmolbiophysbc.org/teaching

General Chemistry I, Lecture (Fall 2013, 2014, 2015, 2016). General Chemistry I, Lab/Recitation (Fall 2013, 2014, 2015, 2016). General Chemistry II, Lecture (Spring 2014, 2015, 2016). General Chemistry II, Lab/Recitation (Spring 2014). Physical Biochemistry (graduate), Biochemistry Ph.D. Program, CUNY (Spring 2015, 2016).

5

Software - EmilioGallicchioLab

http://www.compmolbiophysbc.org/software

IMPACT Molecular Simulation Program. IMPACT is a molecular mechanics and molecular dynamics engine developed starting in the 1980's in Ron Levy's group at Rutgers University. Starting in 2000 development continued jointly at Rutgers and at Schrödinger Inc. Below), on replica exchange advanced conformational sampling (see for example ASyncRE. Below), and protein-ligand binding free energy modeling ( BEDAM. AGBNP3 Implicit Solvent Model. Download AGBNP3 library and documentation here. Binding Energy Distri...

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EmilioGallicchioLab

A Novel Surface Area Algorithm for GPUs added to OpenMM. After a year-long effort, we finally developed an efficient implementation of the Gaussian-based volume and surface area model for GPUs. The work, performed in collaboration with Peter Eastman. Posted Jan 8, 2017, 9:30 AM. Publication on binding free energy study of RNase H inhibitors. Posted Sep 18, 2016, 8:25 AM. Posted Sep 7, 2016, 6:24 AM. Publication on SAMPL5 host-guest blinded challenge. Posted Sep 24, 2016, 9:38 AM. Showing posts 1 - 4.

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