Erica Losito '12
Alvin Wu '13
Leah Krause '14
Dan Mermelstein '14
Jordan Graziadei '15
Jeffrey Sung (UCSD) '10
Savannah Alvarado '15
Sam Cho '10
Rebecca Green '11
Jeremy Adelman '13
Carlos Rico '10
Tom Morrell '10
Robert Clayton '15
Anna Hagstrom (Amherst) '13
Carmen Montagnon '13
Laura Leonard '11
Clare O'Grady '14
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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 30th, 2016

AVW Lab welcomes two new students

Welcome to our two new summer researchers, Kalvin Nash '18 and AB Abera '19! Kalvin and AB will be carrying out eight week long research projects this summer and presenting their findings at the 15th annual MERCURY conference July 21st-July 23rd. Kalvin is majoring in Biochemistry and French while AB will declare a concentration next year. Welcome to the group!

MAY 12th, 2016

AVW gives seminar at Union College

AVW discussed the lab's work in a seminar at Union College entitled "Development of a multi-scale sampling methodology to examine the favored ligand-binding pathways to neuraminidase." The seminar primarily detailed the work of Pat Marris '16, Leah Krause '14, and Alvin Wu '13. See the story on the Hamilton news feed soon.
MAY 9th, 2016

Bryon Banman wins Denney Prize at Class and Charter Day

Congratulations to Bryon for winning  the Donald J. Denney Prize in Chemistry! This prize is given annaully to a student who excels in physical chemistry. Bryon was chosen for his excellent performance in both P-chem I and II, his physical chemistry research in the AVW lab, and his efforts as a grader for P-chem I. Congrats again Brian! See all the Class and Charter Day award winners here.
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.
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