COOKIES: By using this website you agree that we can place Google Analytics Cookies on your device for performance monitoring. |

University of Cambridge > Talks.cam > Theoretical Chemistry Informal Seminars > Modeling Molecular Solvation using Multiscale Continuum Theory and Fast Computational Algorithms

## Modeling Molecular Solvation using Multiscale Continuum Theory and Fast Computational AlgorithmsAdd to your list(s) Download to your calendar using vCal - Jaydeep Barchan, Northeastern University
- Monday 18 May 2015, 14:15-15:15
- Todd Hamied Room, Dept. of Chemistry.
If you have a question about this talk, please contact Lucy Colwell. Continuum models for molecular solvation, such as the venerable Poisson-Boltzmann equation, provide valuable capabilities for studies in which explicit solvent simulations are intractable or impractical. Unfortunately, the fidelity of existing continuum models is limited due to the substantial physical approximations inherent to modeling solvent implicitly. In this talk, I will describe our development of advanced implicit-solvent models that leverage important methods in computational engineering and materials modeling. First, we are using multiscale continuum theory to incorporate length-scale dependent phenomena—in contrast to standard Poisson-based models, which are scale invariant. Second, we have shown that nonlinear boundary conditions at the molecule-solvent interface enable the first accurate continuum calculations of charge-sign dependent asymmetric solvation. Third, we use fast simulation software based on boundary-integral equation (BIE) formulations of the more widely used partial-differential equation (PDE) approach—for example, the software applications DelPhi and APBS . Our BIE approach provides not only straightforward parallel scaling for large-scale simulations with millions of solute atoms, but also favorable mathematical properties enabling an improved, more mathematically rigorous version of Generalized-Born (GB) theory that offers tunable accuracy. This talk is part of the Theoretical Chemistry Informal Seminars series. ## This talk is included in these lists:- All Talks (aka the CURE list)
- Department of Chemistry
- Featured lists
- Lennard-Jones Centre external
- School of Physical Sciences
- Theoretical Chemistry Informal Seminars
- Todd Hamied Room, Dept. of Chemistry
Note that ex-directory lists are not shown. |
## Other listsPerspectives from Cambridge Assessment Special Astrophysics Seminars CBU one-off Talks Neuroscience Seminars Part III Seminar Series Lent 2008 Google is taking over## Other talksRhys Jones: Temporal Claustrophobia at the Continental Congress, 1774-1776 Development of machine learning based approaches for identifying new drug targets Chemical genetic approaches to accelerate antimalarial target discovery How archaeologists resolve the inductive risk argument Girton College 57th Foundersâ€™ Memorial Lecture with Hisham Matar: Life and Work |