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!
march 17th, 2016
AVW gives seminar in PHYS symposium at ACS Meeting
AVW gave a seminar at the 251st National Meeting of the ACS in San Diego entitled, “Development of a multi-scale sampling methodology to examine the favored ligand binding pathways of influenza neuraminidase”. This seminar was part of the PHYS division’s “Computer Simulations of Thermodynamics and Long-Time Kinetics of Molecular Events”. The bulk of the work was accomplished by Jeremy Adelmen ’13, Alvin Wu ’13, Dan Mermelstein ’14, Leah Krause ’14, and Pat Marris ’16. See the story on the Hamilton College news feed here.
march 15th, 2016
AVW group alumnus Dan Mermelstein ’14 has been nominated for the NVIDIA GPU Graduate Award
Former group member Dan Mermelstein ’14 was nominated for an award sponsored by NVIDIA for his work implementing constant-pH methods into the GPU version of AMBER. Dan is a graduate student in the Department of Chemistry and Biochemistry at UC-San Diego and is working jointly with Andy McCammon and Ross Walker. As part of his nomination, Dan presented a poster in a special portion of the COMP poster session at the 251st National Meeting of the ACS in San Diego. Dan’s poster was entitled, “Constant pH-replica exchange on graphics processors applied to beta-secretase 1 inhibitor design.” Although Dan did not win the award, it is a great honor to be nominated. Congratulations, Dan!
march 15th, 2016
Dacres ’18, Lewis ’18, Marris ’16, and Wenner ’17 give posters at ACS meeting.
David, Erin, Pat, and Rich presented their work in poster format at the 251st National Meeting of the American Chemical Society in San Diego. Rich and Pat also gave short oral presentations at the UG workshop. See the full story on the Hamilton news feed here.
March 8th, 2016
Dacres ’18, Lewis ’18, Marris ’16, and Wenner ’17 are accepted into 1st annual Undergraduate Workshop in Computational Chemistry
David, Erin, Pat, and Rich were all accepted into the UG workshop at the 251st National Meeting of the ACS! With their acceptance, their registration fees will be paid by the COMP division of ACS. The students will get to attend special talks by world experts in molecular dynamics simulations (Carlos Simmerling, SUNY Stony Brook) and quantum chemistry (Stephen Wheeler, Texas A&M), give oral presentations of their own work, and hear about careers in chemistry from a panel of scientists working in industry, academia and publishing. See the story on the Hamilton College news feed here and here.
July 24th, 2015
Marris, Dacres, and Lewis present at 14th annual MERCURY consortium meeting
See the full story on the Hamilton College News Feed soon.
June 16th, 2015
AVW receives tenure and is promoted to Associate Professor
See the announcement on the Hamilton News Feed here.
May 12th, 2015
Two new students join the lab for summer research
Two rising sophomore students, David Dacres and Erin Lewis, are joining the lab for nine weeks of summer ressearch. Welcome, Erin and David!
May 11th, 2015
Graziadei wins Physical Chemistry Award at Class and Charter day
Jordan Graziadei was awarded the Donald J. Denney Prize in Physical Chemistry at this year's Class and Charter day celebration. Ths award is annually given to the student who excels in physical chemistry and is in honor of Professor Denney who taught physical chemistry at Hamilton from 1957 to 1986. Congratulations, Jordan!
MARCH 24TH, 2015
Graziadei, Kang, and Wenner Present at ACS National Meeting in Denver
Jordan Graziadei, Mia Kang, and Rich Wenner presented posters in the Division of Computational Chemistry at the 249th NationalMeeting of the American Chemical Society in Denver. See the full story on the Hamilton News Feed.
March 23rd, 2015
Kang presents in invited session at Denver ACS Meeting
Mia Kang was invited to give her poster presentation at the SciMix seesion at the 249th national meeting of the American Chemiscal Society in Denver. Divisions of the ACS are only allowed to invite 10% of their most interesting and important poster submissions to the SciMix. Read the story on the Hamilton College new feed. Congratulations, MIa!
August 13th, 2014
Senior Chemistry Concentrator joins group
Jordan Grazadei, a senior chemistry concentrator, has officially joined the group. He will be researching neuraminidase ligand binding pathways as part of his senior thesis research. Jordan's work will span both the fall and spring semesters, and he will produce a written thesis documenting his progress. Welcome, Jordan!
July 24th, 2014
Kang, Marris, and Wenner present at MERCURY conference
This year's crop of summer researchers presented the results of their summer work at the 13th annual MERCURY Conference held at Bucknell University in Lewisberg, PA. MIa Kang '17, Pat Marris '16, and Rich Wenner '17 all gave a short oral presentation and in poster format. See the full story on the Hamilton News Feed.
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.
See older news in our archive