Hi Everyone,
Next week we have Prof. Mark Tuckerman of NYU visiting us for Theochem. His
talk will Wednesday, Feb. 1, 4:15pm at MIT 4-237 (note room change). See
below for the title and abstract.
Prof. Tuckerman will be visiting Harvard on Thursday, Feb. 2nd. Please see
below for information from Victor Zhao, who is hosting him this visit.
If you would like to meet Prof. Tuckerman during his visit to Harvard,
please contact Victor directly (cc'ed).
Best,
Jennifer
---------- Forwarded message ---------
From: Victor Zhao <yzhao01(a)g.harvard.edu>
Date: Thu, Jan 26, 2017 at 7:47 PM
Subject: Prof. Mark Tuckerman, visiting Theochem speaker, Thu Feb 2
To: Jennifer Wei <jenniferwei(a)fas.harvard.edu>
Hi Jennifer,
Here is the message for the Aspuru-Guzik group. Thanks!
Victor
------
Hello all,
Prof. Mark Tuckerman of NYU
<https://urldefense.proofpoint.com/v2/url?u=http-3A__chemistry.fas.nyu.edu_object_marketuckerman.html&d=CwMFaQ&c=WO-RGvefibhHBZq3fL85hQ&r=UPzYrSHLXjnX3tYn90C8Ljjzb-yfrb1UtMOxOFh-tKk&m=Gw5cMnlOgh0CQ0G_iJ1Q2ZauvjHNbgVtTc-PYFHMb7w&s=705FPiiVYwXzdwGkVfGmmyx7TBPif4PPM4I4vyJfisE&e=>
will
be visiting Boston next week. On Wednesday afternoon, he will be giving the
Theochem lecture at MIT (details below), and on Thursday Feb 2, he will be
at Harvard.
I am responsible for organizing his schedule for Thursday. Please let me
know if you are available / would like to meet him next Thursday.
Additionally, there is opportunity to join him for lunch or dinner, so
please let me know if that’s something you would like to attend.
My current plan is to have interested members of the Aspuru-Guzik group
meet Prof. Tuckerman together at one time, but depending on level of
interest, I can also split that up into two meeting groups.
Best,
Victor
Wednesday, Feb 1
4:15 PM
MIT, 4-237
Professor Mark Tuckerman
New York University
“Exploration and learning of free energy landscapes of molecular crystals
and oligopeptides”
Theory, computation, and high-performance computers are playing an
increasingly important role in helping us understand, design, and
characterize a wide range of functional materials, chemical processes, and
biomolecular/biomimetic structures. The synergy of computation and
experiment is fueling a powerful approach to address some of the most
challenging scientific problems. In this talk, I will describe the efforts
we are making in my group to develop new computational methodologies that
address specific challenges in free energy exploration and generation. In
particular, I will describe our recent development of enhanced free energy
based methodologies for predicting structure and polymorphism in molecular
crystals and for determining conformational equilibria of oligopeptides.
The strategies we are pursuing include heterogeneous multiscale modeling
techniques, which allow “landmark” locations (minima and saddles) on a
high-dimensional free energy surface to be mapped out, and
temperature-accelerated methods, which allow relative free energies of the
landmarks to be generated efficiently and reliably. I will then discuss new
schemes for using machine learning techniques
Show replies by date