Multiscale simulation of complex interfaces
RESEARCH
DYNAMIC ALLOSTERY
IN PROTEINS
WATER DYNAMICS IN MAMMALIAN BONE
ELECTRON TRANSFER AT MOLECULAR/BULK INTERFACES
Atomistic simulations, enhanced sampling, biological membranes.
Molecular dynamics, tissue morphology, three component interface.
Conformational ensemble, environmental effects, organic/inorganic interfaces.
POLYMER DESIGN FOR METAL CHELATION
Molecular dynamics, polarizable force field, DFT, electrostatic interactions.
PUBLICATIONS
23. "ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code."
J. Nash, T. Barnes, V. Vaissier Welborn
J. Open Source Softw., 2020, 5, 2576
22. "The effect of inner-sphere reorganization on charge separated state lifetimes at sensitized TiO2 interfaces."
M. C. Kessinger, C. Brillhart, V. Vaissier Welborn and A. J. Morris
J. Chem. Phys., 2020, 153, 124711
21. "Enamel synthesis explained."
V. Vaissier Welborn
Proc. Natl. Acad. Sci. USA, 2020, 117, 21847-21848
20. "Investigation of external quantum efficiency roll-off in OLEDs using the mean field steady state kinetic model."
A. R. McIsaac, V. Vaissier Welborn, M. Einzinger, N. Geva, H. Weir, M. A. Baldo and T. Van Voorhis
J. Phys. Chem. C, 2020, 124, 14424-14431
19. "Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold"
V. Vaissier Welborn, W-L Li and T. Head-Gordon
18. "Fluctuations of electric fields in the active site of the enzyme ketosteroid isomerase"
V. Vaissier Welborn and T. Head-Gordon
J. Am. Chem. Soc., 2019, 141, 12487-12492
17. "Computational design of synthetic enzymes"
V. Vaissier Welborn and T. Head-Gordon
Chem. Rev., 2019, 119, 6613-6630
16. "Electrostatics Generated by a Supramolecular Capsule Stabilizes the Transition State for Carbon-Carbon Reductive Elimination from Gold(III) Complex"
V. Vaissier Welborn and T. Head-Gordon
J. Phys. Chem. Lett., 2018, 9, 3814-3818
15. "Computational optimization of electric fields for better catalysis design"
V. Vaissier Welborn, L. R. Pestana and T. Head-Gordon
14. "Computational optimization of electric fields for improving catalysis of a designed Kemp eliminase"
V. Vaissier*, S. Sharma*, A. Bowhmick, K. Schaettle, T. Zhang and T. Head-Gordon
13. "Non-radiative deactivation of cytosine derivatives at elevated temperatures"
V. Vaissier Welborn and T. Van Voorhis
Mol. Phys. Michael Baer Festschrift, 2018, 116, 2591-2598
12. "Geometry of molecular motions in dye monolayers at various coverages"
V. Vaissier and T. Van Voorhis
J. Chem. Phys. C, 2017, 121, 12562-12568
11. "Mean field treatment of heterogeneous steady state kinetics"
V. Vaissier*, N. Geva*, J. Sheperd and T. Van Voorhis
Chem. Phys. Lett., 2017, 685, 185-190
10. "Quantum chemical approaches to [NiFe] hydrogenase"
V. Vaissier and T. Van Voorhis
Essays Biochem., 2017, 61, 293-303
9. "The adiabatic approximation in explicit solvent models of redox chemistry"
V. Vaissier and T. Van Voorhis
J. Chem. Theory Comput., 2016, 12, 5111-5116
8. "Inter-dye hole transport accelerates electron to oxidized dye recombination in dye sensitized nanocrystals"
D. Moia, A. Szumska, V. Vaissier, M. Plannels, N. Robertson, B. O'Regan et al.
J. Am. Chem. Soc., 2016, 138, 13197-13206
7. "How mobile are dye adsorbates and acetonitrile molecules on the surface of TiO2 nanoparticles?
A quasi-elastic neutron scattering study"
V. Vaissier, V. Garcia-Sakai, X. Li, G. Sakai, J. Cabral, J. Nelson and P. Barnes
6. "Evidence for photo-induced charge separation between dye molecules adsorbed to aluminum oxide surfaces"
U. Cappel, D. Moia, A. Bruno, V. Vaissier, S. Haque and P. Barnes
5. "Influence of intermolecular interactions on the reorganization energy of charge transfer between surface attached dye molecules"
V. Vaissier, J. Frost, P. Barnes and J. Nelson
J. Phys. Chem. C, 2015, 119, 24337-24341
4. "The influence of a nearby substrate on the outer sphere polarization energy and reorganization energy of charged molecules"
F. Manke, J. Frost, V. Vaissier and P. Barnes
Phys. Chem. Chem. Phys. 2015, 17, 7345-7354
3. "Effect of molecular fluctuations on hole diffusion within dye monolayers"
V. Vaissier, E. Mosconi, D. Moia, M. Pastore, J. Frost, F. De Angelis, P. Barnes and J. Nelson
Chem. Mater. 2014, 26, 4731-4740
2. "The reorganization energy of intermolecular hole hopping between dyes anchored to surfaces"
D. Moia, V. Vaissier, I. Lopez-Duarte, T. Torres, M. Nazeeruddin, B. O'Regan et al.
1. "Influence of polar medium on the reorganization energy of charge transfer between dyes in dye sensitized film"
V. Vaissier, P. Barnes, J. Kirkpatrick and J. Nelson
PEOPLE
Valerie Welborn
2017-2019 Postdoc UC Berkeley
(advisor: Teresa Head-Gordon)
2015-2017 Postdoc MIT
(advisor: Troy Van Voorhis)
2011-2014 PhD Imperial College London, CDT TSM
(advisors: Jenny Nelson, Piers Barnes)
Postdocs
Monsurat M. Lawal
Monsurat Lawal graduated from University of KwaZulu-Natal, South Africa in 2016 and 2019 with Masters and PhD degrees, respectively, in Pharmaceutical chemistry (computational and theoretical option) under the supervision of Prof. Hendrik G. Kruger and Dr. Bahareh Honarparvar.
She obtained her first degree in Biochemistry at Ekiti State University, Nigeria in 2012.
Her PhD project involves a computational understanding of the mechanism of action of the HIV
protease, including two drug resistant mutants where she theoretically explored the concerted mechanistic models of this enzyme.
Graduate students
Yi Zheng
Yi Zheng graduated from University of Iowa in 2019 with a Bachelor of Science in Biochemistry and a Bachelor of Art in Chemistry.
Her undergraduate research in Dr. Ned Bowden’s group focused on the synthesis of polydiaminosulfides for application in drug delivery.
Her undergraduate research with Dr. Stefan Strack involved structural and functional characterization of mitochondria fission factor (Mff).
She is now a first-year graduate student at Virginia Tech.
Sarasi Banerjee
Joining Spring 2021