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Organizers: Kenneth D. Jordan, Lyudmila Slipchenko, Alston Misquitta

Location: Virtual Zoom Rooms Only (VZR)

Symposia Schedule


Ab-Initio Methods and Force Fields: VZR-39

Toon Verstraelen, Presiding

10:30. A robust and accurate general force-field for the
elements Z=1-86 (GFN-FF). S. Grimme

11:00. Multiconfigurational methods for molecular
interactions: CAS+DISP and SAPT(MC). M. Hapka, K. Pernal

11:30. Quantum mechanical bespoke force fields for
computer-aided drug design. C. Ringrose, J. Horton,
D. Cole

12:00. Improvements of quantum mechanics / molecular
mechanics calculations with machine learning models.
P. Zhang, L. Shen, W. Yang

12:15. Reassessing the electrostatics of polycyclic
aromatic hydrocarbons and graphene via distributed
multipoles and cluster extrapolation. D. Mulvey,
A.J. Misquitta, K.D. Jordan


Advanced Treatment of Polarization: VZR-43

Alston Misquitta, Presiding

2:00. Polarization catastrophe in polarizable force fields:
Strong conditions for damped interactions. T. Verstraelen

2:30. An electron density-based force field derived from
quantum perturbation theory. J.A. Rackers, R.R. dos Reis
Silva, M. Chung, J.W. Ponder

3:00. Describing force field polarization by a bond capacity
model. F. Jensen

3:30. Polarizable gaussian multipole framework for
electrostatic interactions in biomolecules. H. Wei, R. Qi,
J. Wang, P. Cieplak, Y. Duan, R. Luo

3:45. Adaptive boundary layer using exchange for solution
phase QM/MM molecular dynamics. W.J. Glover


Course-Graining of Electronic Structure: VZR-43

Lyudmila Slipchenko, Presiding

4:30. Coarse graining electrons and computational
optimization of electric fields for better catalysis design.
T.L. Head-Gordon

5:00. Tailor-made physics-based force fields fitted to ab
initio interaction energies. K. Szalewicz

5:30. Development and implementation of GEM and
AMOEBA-IL for classical and QM/MM methods. J.
Vázquez-Cervantes, S. Naseem-Khan, G.A. Cisneros

6:00. Developments in the LEWIS force field for semi-
classical valence electron pairs: Origins of skewed dihedral
angles in small molecules. P. Li, X. Song, J. Herzfeld

6:15. Improvement in the Lewis dot force field for semi-
classical valence electrons: Reconsideration of the kinetic
exchange energy. J. Li, J. Herzfeld


Force Matching and Molecular Dynamics: VZR-43

Gerardo A. Cisneros, Presiding

10:30. On electrons and machine learning force fields.
A. Tkatchenko

11:00. Accelerating molecular dynamics simulations using
advanced polarizable force fields: Extending Tinker-HP to multi-
GPUs systems. J.A. Piquemal

11:30. Force calculations in density-functional theory with extra
challenges: Strongly-correlated materials, multi-centre
constraints, and time-evolving basis sets. D. O’Regan

12:00. Gaussian accelerated molecular dynamics (GaMD) with
the weighted ensemble (WE) method: Improved enhanced
sampling of thermodynamics and kinetics. S. Ahn, A.A. Ojha, R.E. Amaro, J.A. McCammon

12:15. Toward temperature and phase transferable coarse-grained models.
J. Jin, A. Yu, G.A. Voth


Machine-Learned Force Fields: VZR-46

Daniel Cole, Presiding

2:00. Development of efficient linearly parametrized
force fields for ionic materials. K. Hermansson, A.
Krishna, E. Wadbro, P. Mitev, C. Köhler, P. Broqvist, J. Kullgren

2:30. Machine-learning-driven atomistic simulations for
inorganic materials chemistry. V. Deringer

3:00. Machine learned force fields and potential energy
surfaces. G. Csanyi

3:30. Extension of ANI neural network framework to
water and ions. H. Gokcan, O. Isayev

3:45. X-ray and neutron diffraction driven active learning
of Gaussian approximation potential for HfO2 .
G. Sivaraman, L. Gallington, A.N. Krishnamoorthy,
M. Stan, G. Csanyi, A. Vazquez-Mayagoitia, C. Benmore


Physics-Based and Machine-Learned Force Fields: VZR-47

Kenneth D. Jordan, Presiding

4:30. Computing ensemble properties for small solute
molecules and poly-peptides with MP2, LMP2, and
density functional theory. Y. Yuan, D. Zheng, F. Wang

5:00. Mixed physics-based and machine learning models
for non-bonded interactions. C.D. Sherrill

5:30. Some recent developments in energy
decomposition analysis. M.P. Head-Gordon

6:00. Machine learning a coarse-grained force field for
both folded and disordered proteins. X. Ding, B. Zhang

6:15. Physics based, neural network force fields for
reactive molecular dynamics. J.G. McDaniel


Applications and Challenges: VZR-41

Gregory J. Beran, Presiding

4:30. Density functional delocalization error interferes with
organic solid-state structure prediction. G.J. Beran

5:00. Redox potentials of biomolecules with polarizable
forcefields. K.B. Bravaya

5:30. Data-driven many-body models for realistic
simulations from the gas to the condensed phase.
F. Paesani, M. Riera, E.F. Bull-Vulpe, R. Zhou, C.K. Egan,
A. Caruso, C. Tangtartharakul

5:45. RXN-ANI: An ANI based reactive force field.
S. Zhang, R. Zubatiuk, A.E. Roitberg, O. Isayev

6:00. QM/MM approach to surface-enhanced Raman
spectroscopy. T. Giovannini, P. Lafiosca, C. Cappelli

6:15. Active learning-driven automated parametrization of
machine learning forcefields for molten salt melts.
G. Sivaraman, J. Guo, L. Ward, N. Hoyt, M. Williamson,
I.T. Foster, C. Benmore, N. Jackson