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



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.
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 the 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. 


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