Welcome to the Van Wynsberghe lab! Our lab is working to understand the underlying physical and chemical principles biological macromolecules use to achieve their variety of functions. In particular, we study the fundamentals of both intramolecular protein dynamics and intermolecular protein-ligand interactions and their effects on biological activity. To aid us, we use theoretical and computational tools, primarily classical simulation methodology. Since we are based at a primarily undergraduate institution, Hamilton College, the majority of our work is carried out by undergraduate researchers. Enjoy some of their figures in the left column or on our research page, and see our fantastic high performance computing facilities hosted both at Hamilton and as part of the MERCURY consortium. If you have questions about our work, don't hesitate to contact us!
May 27th, 2014
AVW Group welcomes three new summer researchers
The group has added three new members through the 2014 summer research program. Pat Marris, '16, Mia Kang, '17, and Rich Wenner, '17 will all work in the lab for nine weeks through the end of July, culminating in the MERCURY conference.
May 25th, 2014
Congratulations to Leah Krause, Dan Mermelstein, Clare O'Grady, and Peter Talpey on joining the Hamilton College Class of 2014!
Clare O'Grady, Leah Krause, AVW, Dan Mermelstein.
May 25th, 2014
Mermelstein is awarded Hamilton College Elihu Root Fellowship
Dan Mermelstein '14 has received an Elihu Root Felloship in recognition of his excellent potential to contribute to basic science. Dan will be joining the Chemistry and Biochemistry department at UC-San Diego in the fall to pursue his Ph.D. studies.
May 12th, 2014
Group Members win awards at Class and Charter Day 2014
Three group members won awards at this year's Class and Charter day ceremony. Leah Krause '14 received the Norton Prize for the student demonstrating the greatest capacity for research in chemistry; Peter Talpey '14 received the Kirkland prize in Mathematics for the student who excels in mathematics; and AVW received the John R. Hatch, Class of 1925, Excellence in Teaching Award. In the picture below, AVW stands with the other teaching award winners. See the full story here.
March 28th, 2014
AVW presents Krause and Wu's work to Siena College's Department of Chemistry and Biochemistry
AVW gave a departmental seminar to the students and faculty of Siena College's Department of Chemistry and Biochemistry entitled "Multi-Scale Simulations of ligand-binding pathways to Influenza neuraminidase." In his talk, AVW discussed the summer and thesis work of both Leah Krause '14 and Alvin Wu '13 to elucidate the ways in which sialic acid binds to neuraminidase. Work from Dan Mermelstein '14 and Jeremy Adelman '13 was also discussed.
March 3rd, 2014
O'Grady and Talpey's manuscript accepted in Annual Reports in Computational Chemistry
Clare O'Grady, 14 and Peter Talpey, '14 have just been informed that their manuscript titled, "The development and implementation of a bio-molecular docking exercise for the general chemistry laboratory" has been accepted to the American Chemistry Society's yearly volume of Annual Reports in Computational Chemistry. The manuscript describes the outcomes of a computational docking exercise they implemented in our department's Chemistry 125 course. Professor of Chemistry Tim Elgren and AVW were also authors on the manuscript.
July 26th, 2013
Group presents four posters at 2013 MERCURY Conference
Group members Clare O'Grady '14, Savannah Alvarado '15, Jia Tsien Ho '15, and Bryon Banman '16 presented their summer research at the 12th annual MERCURY conference. See the story on Hamilton New Feed.
July 25th, 2013
Leah Krause '14 is Co-PI on funded XSEDE proposal!
Congratulations to Leah Krause on the funding of her proposal to the NSF XSEDE program. The acceptance of her proposal grants her 100,000 hours of computational time on the Texas Advanced Computing Center's "Stampede" supercomputer, currently the 6th fastest supercomputer in the world. Leah's proposal was titled "A Study of Sialic Acid-Neuraminidase Binding Events through MM/PBSA Free-Energy Calculations." and the computer time will be used during her senior thesis. See the full story on the Hamilton News Feed.
May 26th, 2013
Congratulations to 2013 Hamilton graduates Jeremy Adelman, Carmen Montagnon, and Alvin Wu!
Three group members graduated this year: Jeremy Adelman, Mathematics and Physics; Carmen Montagnon, Chemistry; Alvin Wu, Biochemistry. Jeremy was the class valedictorian, graduating Summa Cum Laude with honors in Physics; Carmen was elected to Phi Beta Kappa and graduated Magna Cum Laude with honors in Chemistry, and Alvin graduated Cum Laude with honors in Biochemistry. See the program and the story on the Hamilton News Feed.
May 14th, 2013
Adelman and Montagnon win Class and Charter Day awards
Group members Jeremy Adelman and Carmen Montagnon were presented with three and two awards, respectively, at the end of the year Class and Charter Day ceremony. Jeremy's awards were: The Kirkland Prize (student who excels in mathematics), The Southworth Prize in Physics (student who excels in physics), and The Tompkins Prize in Mathematics (based on performance on a mathematical examination). Carmen's awards were: The Donald J. Denny Prize in Physical Chemistry (student who excels in physical chemistry) and The Norton Prize (student who demonostrated greatest capacity for chemistry research). Congrats Jeremy and Carmen! See the full story and complete list of award winners on the Hamilton News Feed.
May 9th, 2013
Adelman, Montagnon, and Wu are elected to Sigma Xi
Group members Jeremy Adelman, Carmen Montagnon, and Alvin Wu--all of the class of 2013---have been elected as Associate Members of the scientific research honorary society Sigma Xi. They will be honored at a dinner the Friday before graduation and with a notification in the commencement program. See the stories on the Hamilton news feed here and here.
April 9th, 2013
Group presents two posters at 245th annual American Chemical Society National Meeting
Four lab members presented their work in the Computers in Chemistry poster session at the Spring 2013 ACS meeting in New Orleans. Carmen Montagnon '13 and Rob Clayton '15 presented their work titled, "Investigation of the effects of electronic desolvation on oseltamivir binding kinetics to N1 influenza neuraminidase." and Alvin Wu '13 and Leah Krause '14 presented their poster titled, "Elucidation of the molecular interactions between neuraminidase and sialic acid.". For Alvin and Carmen, this was their second ACS meeting while it was Rob and Leah's first. See the story on the Hamilton News Feed.
April 4th, 2013
Van Wynsberghe presents group's work at UCSD
Professor Van Wynsberghe presented the work of Alvin Wu '13, Jeremy Adelman '13, Leah Krause '14, Dan Mermelstein '14, and Rebecca Green '11 at the University of California--San Diego. Van Wynsberghe presented the group's efforts at developing a mixed BD/MD algorithm to study the kinetics of association of small molecules to the influenza protein neuraminidase. The seminar was given at the Amaro group's weekly meeting and was part of Van Wynsberghe's week-long stay at UCSD.
March 8th, 2013
Congratulation to Leah Krause '14 and Clare O'Grady '14 on being named Clare Boothe Luce Scholars!
Leah Krause, Chemistry '14 and Clare O'Grady, Chemistry '14 were awarded scholarships from the Clare Boothe Luce foundation to carry out their summer research. These awards are given to excellent undergraduate women scientists doing research in physics, chemistry, or computer science. The scholarships provide both a stipend and a reserach allowance for equipment and supplies. This is the first year of this program at Hamilton College and twelve awards were made across the three departmenst.
March 4th, 2013
Welcome to our new group members!
The group has just accepted four new students to work in the lab this coming summer: Clare O'Grady, Chemistry '14; Savannah Alvarado, Biochemistry '15; Joshua Ho, Chemistry '15; and Bryon Banman '16.
See older news in our archive