A fully quantum mechanical force field (QMFF) based on a modified “divide-and-conquer” (mDC) framework is applied to a series of molecular simulation applications, using a generalized Particle Mesh Ewald method extended to multipolar charge densities. Simulation results are presented for three example applications: liquid water, <i>p</i>-nitrophenylphosphate reactivity in solution, and crystalline <i>N</i>,<i>N</i>-dimethylglycine. Simulations of liquid water using a parametrized mDC model are compared to TIP3P and TIP4P/Ew water models and experiment. The mDC model is shown to be superior for cluster binding energies and generally comparable for bulk properties. Examination of the dissociative pathway for dephosphorylation of <i>p</i>-nitr...
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been develope...
YesKey to progress in molecular simulation is the development of advanced models that go beyond the ...
Maintaining a proper balance between specific intermolecular interactions and non-specific solvent i...
The simulation of complex chemical systems often requires a multi-level description, in which a regi...
The simulation of complex chemical systems often requires a multi-level description, in which a regi...
Molecular dynamics (MD) simulations were performed to calibrate the all-atom optimized potential for...
The performance of multipole (MTP) and point charge (PC) force fields in classical molecular dynamic...
We introduce a novel procedure to parametrize biomolecular force fields. We perform finite-temperatu...
In this thesis, we present novel computational methods and frameworks to address the challenges asso...
Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of mol...
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy fun...
A truncated multipole expansion can be re-expressed exactly using an appropriate arrangement of poin...
Over the past decade there has been a big interest in modeling and simulating large complex systems ...
The implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-...
We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduct...
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been develope...
YesKey to progress in molecular simulation is the development of advanced models that go beyond the ...
Maintaining a proper balance between specific intermolecular interactions and non-specific solvent i...
The simulation of complex chemical systems often requires a multi-level description, in which a regi...
The simulation of complex chemical systems often requires a multi-level description, in which a regi...
Molecular dynamics (MD) simulations were performed to calibrate the all-atom optimized potential for...
The performance of multipole (MTP) and point charge (PC) force fields in classical molecular dynamic...
We introduce a novel procedure to parametrize biomolecular force fields. We perform finite-temperatu...
In this thesis, we present novel computational methods and frameworks to address the challenges asso...
Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of mol...
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy fun...
A truncated multipole expansion can be re-expressed exactly using an appropriate arrangement of poin...
Over the past decade there has been a big interest in modeling and simulating large complex systems ...
The implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-...
We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduct...
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been develope...
YesKey to progress in molecular simulation is the development of advanced models that go beyond the ...
Maintaining a proper balance between specific intermolecular interactions and non-specific solvent i...