Events

April 7th-11th, 2013
Schrödinger at 245th ACS Meeting, New Orleans, LA

Schrödinger scientists will attend and present at the 245th ACS National Meeting & Exposition in New Orleans, Louisiana from April 7th-11th, 2013.

Please visit us at booth 400 in the Expo Hall, Sunday from 6 pm to 8:30 pm, Monday and Tuesday from 9 am to 5 pm, where you may try our software firsthand. We're also excited to debut the Materials Science Suite, to be released later this spring - be among the first people to get a sneak preview!

As always, there are a number of excellent presentations by Schrödinger scientists and users, below please find a listing for your convenience.

Sunday, April 7, 2013

10:45 AM, Room 355, Morial Convention Center
Advances in the treatment of water in drug discovery: Applications to affinity and selectivity design
Robert Abel, Goran Krilov, Lingle Wang, Woody Sherman
 

Monday, April 8, 2013

8:30 AM, Room 353, Morial Convention Center
Automated planning of relative free energy calculations
David L Mobley, Shuai Liu, Teng Lin, Yujie Wu, Robert Abel

9:30 AM, Room 353, Morial Convention Center
Enhanced sampling in ligand and polypeptide docking with Glide
Matt Repasky, Jay Banks, Annabhimoju Ramakrishna, Ivan Tubert−Brohman

2:30 PM, Room 355, Morial Convention Center
Efficient optimization of enzyme inhibitors via free energy calculations
Prof. William L. Jorgensen

4:45 PM, Room 353, Morial Convention Center
Boosting virtual screening enrichments using data fusion: Coalescing 2D fingerprints, shape, and docking
G. Madhavi Sastry, Woody Sherman

8:00 PM, Hall D, Morial Convention Center
Advanced structural modeling of biologics with BioLuminate
David A Pearlman, Tyler Day, Kathryn Loving, David Rinaldo, Noeris Salam, Dora Warshaviak, Kai Zhu, Woody Sherman

8:00 PM, Hall D, Morial Convention Center
Simultaneous loop prediction for homology modeling
Steven V Jerome, Professor Richard A Friesner

8:00 PM, Hall D, Morial Convention Center
3−Aryl−4(1H)−quinolones with broad range in vivo antimalarial activity
Andrii Monastyrskyi, David Flanigan, Richard M. Cross, Alexis N. LaCrue, Tina S. Mutka, Frank R. Fronczek, Wayne C. Guida, Dennis E. Kyle, Roman Manetsch
 

Tuesday, April 9, 2013

11:15 AM, Room 353, Morial Convention Center
Progress in predicting pKa of drug−like molecules with ab initio methods
Art D. Bochevarov, Dale A. Braden, Dean M. Philipp, Jeremy R. Greenwood

1:05 PM, Room 218, Morial Convention Center
First principles based theory and applications to understanding and developing new catalysts for energy and fuels
Professor William A. Goddard III*, Robert J. Nielsen, Boris Merinov, Mu-Jeng x Mu-Jeng Cheng, Mendoza Cortez
*Schrödinger Materials SAB Member

2:30 PM, Room 351, Morial Convention Center
Large scale binding affinity calculations of cyclodextrin host−guest complexes: Understanding the role of reorganization and solvation in the molecular recognition process
Lauren Wickstrom, Peng He, Tom Kurtzman Young, Emilio Gallicchio, Ronald Levy

3:45 PM, Room 355, Morial Convention Center
Can't wait for crystallography? Novel methods for GPCR loop prediction and docking
Dahlia A Goldfeld, Richard A Friesner

4:45 PM, Room 355, Morial Convention Center
Wscore: An empirical scoring function for protein−ligand binding which incorporates the water structure of the active site
Richard A. Friesner

6:00 PM, Hall A, Sec D, Poster #229, Morial Convention Center
Ab initio electronic structure program Jaguar: New in version 8.0
Art D. Bochevarov

6:00 PM, Hall A, Sec D, Poster #282, Morial Convention Center
Simultaneous loop prediction for homology modeling
Steven V Jerome, Professor Richard A Friesner

6:00 PM, Hall A, Sec D, Poster #296, Morial Convention Center
Polarizable force field OPLS−AAP applied to proteins and carbon surfaces
Patric Schyman, Professor William L. Jorgensen
 

Wednesday, April 10, 2013

11:15 AM, Room 357, Morial Convention Center
Facilitating collaborative molecular visualization using mobile PyMOL
Jason Vertrees

11:55 AM, Iberville, Astor Crowne Plaza
Non−covalent interactions and non−dynamic correlation: The new B3LYP−LOC−MM method accounts for both
Art D. Bochevarov, Richard A. Friesner

2:10 PM, Room 349, Morial Convention Center
Advanced structural modeling of biologics with BioLuminate
David A Pearlman, Tyler Day, Kathryn Loving, David Rinaldo, Noeris Salam, Dora Warshaviak, Kai Zhu, Woody Sherman

3:10 PM, Iberville, Astor Crowne Plaza
Refinement of OPLS force fields for halogen bonding and interactions with carbon surfaces
Prof. William L. Jorgensen, Dr. Patric Schyman

7:00 PM, Hall A, Poster #290, Morial Convention Center
Small ligand modifications induce large structure changes in the Plasmodium falciparum macrophage migratory inhibitory factor tautomerase active site
Markus K. Dahlgren, Julian Tirado−Rives, Professor William L. Jorgensen

7:00 PM, Hall A, Poster #387, Morial Convention Center
3−Aryl−4(1H)−quinolones with broad range in vivo antimalarial activity
Andrii Monastyrskyi, David Flanigan, Richard M. Cross, Alexis N. LaCrue, Tina S. Mutka, Frank R. Fronczek, Wayne C. Guida, Dennis E. Kyle, Roman Manetsch