Multiscale simulation of condensed phase systems
RESEARCH
PROTEIN DYNAMICS AND ALLOSTERY
CHARACTERIZATION OF STRUCTURAL AND FUNCTIONAL WATER
POLYSACCHARIDES IN SOLUTION
Atomistic simulations, transport and catalysis, membrane proteins.
Molecular dynamics, DFT, tissue morphology, hybrid interfaces.
Conformational ensemble, environmental effects, polarizable force fields.
POLYMER DESIGN FOR METAL CHELATION
Molecular dynamics, polarizable force fields, electrostatic interactions.
PUBLICATIONS
33. "Tuning the catalytic activity of synthetic enzyme KE15 with DNA."
Y. Zheng and V. Vaissier Welborn
J. Phys. Chem. B, 2022, DOI:10.1021/acs.jpcb.2c00765
32. "Structural dynamics support electrostatic interactions in the active site of Adenylate Kinase."
M. M. Lawal and V. Vaissier Welborn
ChemBioChem, 2022, DOI:10.1002/cbic.202200097
31. "Exploring the role of polymer hydrophobicity in polymer-metal binding thermodynamics."
W. R. Archer, C. M. B. Gallagher, V. Vaissier Welborn and M. D. Schulz
Phys. Chem. Chem. Phys., 2022, 24, 3579-3585
30. "Beyond structural analysis of molecular enzyme-inhibitor interactions."
V. Vaissier Welborn
Electron. Struct., 2022, 4, 014006
29. "The role of water dynamics in age-related bone weakening."
V. Vaissier Welborn
Research Outreach, 2021, 127, DOI:10.32907/RO-127-1960557845
28. "Structural Dynamics and Computational Design of Synthetic Enzymes."
V. Vaissier Welborn
Chem. Catalysis, 2021, 2, 19-28
27. "Organocatalytic trans Semireduction of Primary and Secondary Propiolamides: Substrate Scope and Mechanistic Studies."
R. J. Grams, M. M. Lawal, C. Szwetkowski, D. Foster, C. A. Rosenblum, C. Slebodnick, V. Vaissier Welborn and W. L. Santos
Adv. Synth. Catal., 2021, 364, 172-178
26. "Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces."
W-L. Li, C. Lininger, K. Chen, V. Vaissier Welborn, E. Rossomme, A. Bell, M. Head-Gordon and T. Head-Gordon
25. "Environment-controlled water adsorption at hydroxyapatite/collagen interfaces."
V. Vaissier Welborn - Selected "Hot article 2021" - Front cover article
Phys. Chem. Chem. Phys., 2021, 23, 13789-13796
24. "Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals."
C. Lininger, J. Gauthier, W-L. Li, E. Rossomme, V. Vaissier Welborn, Z. Lin, T. Head-Gordon, M. head-Gordon and A. Bell
Phys. Chem. Chem. Phys., 2021, 23, 9394-9406
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)
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).
Taoyi Chen
Taoyi Chen obtained his Bachelor’s degree in Chemical Engineering from both New Mexico State University and East China University of Science and Technology, China in 2016.
He graduated from New Mexico State University in 2018 and 2020 with Masters and PhD degrees in Chemical Engineering under the supervision of Dr. Thomas A. Manz.
His PhD project focuses on developing and utilizing atomic population analysis methods to describe interactions of atoms in materials for quantum chemistry calculations.
Sarasi Banerjee
Sarasi Banerjee has completed her B.TECH. in Chemical Engineering from Sathyabama University, India in 2015.
After completion of her degree she worked at Unilever, India as GTA (2015-2016). She then started working as a Quality Executive in a chemical industry RM. Chemicals, India (2016-2018). In 2018-2019, she worked as a research assistant in Dow Chemicals, India where her research focused on using different polymers in different formulations. She is currently a graduate student in the Welborn group and her work focuses on atomistic modeling of polymers.
Ronnie Mondal
Ronnie Mondal graduated from the Indian Institute of Technology, Bombay in 2020 with a BS in Chemistry.
His undergraduate research in Dr. Pradeepkumar’s group focused on prediction algorithms and Machine Learning-assisted ligand design for stabilisation of G-Quadruplexes and I-Motifs. After completion of his degree he worked with Swiggy, a food delivery app, where he campaign benchmarking and customer engagement. He is currently a graduate student in the Welboorn group and his work focuses on facilitating molecular dynamics simulations of polymer-based materials.
Undergraduate students
Zachary Hoyer
Zachary Hoyer is working on his B.Sc at Virginia Tech, with a major in clinical neuroscience and a minor in Chemistry.
Zachary has joined the group in the Summer of 2021 to model Lithium batteries, in collaboration with the Lin group in the department of Chemistry at Virginia Tech. He uses plane-wave DFT to resolve the structure of disordered cathode materials at the atomistic scale and estimate the corresponding Li+ migration kinetics.
Chengen Li
Chengen Li is working on his B.Sc at Virginia Tech, with a major in Chemistry and Nanosciences.
Chengen has joined the group in the Summer of 2021 to model Lithium batteries, in collaboration with the Lin group in the department of Chemistry at Virginia Tech. He uses Quantum Espresso to estimate Li+ vacancy formation energy in cathode materials and rationalize Li+ migration kinetics at the microscopic scale.
Alumni
Monsurat M. Lawal (postdoc)
now in McCullagh's group (Oklahoma State University).
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.