Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

Por Wu, Xiongwu, Pickard, Frank C., Brooks, Bernard R.
Publicado no J Chem Phys (2016)

Predicting hydration free energies with a hybrid QM/MM approach: An evaluation of implicit and explicit solvation models in SAMPL4

Por König, Gerhard, Pickard, Frank C., Mei, Ye, Brooks, Bernard R.
Publicado em 2014

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

Por Simmonett, Andrew C., Pickard, Frank C., Schaefer, Henry F., Brooks, Bernard R.
Publicado em 2014

An empirical extrapolation scheme for efficient treatment of induced dipoles

Por Simmonett, Andrew C., Pickard, Frank C., Ponder, Jay W., Brooks, Bernard R.
Publicado no J Chem Phys (2016)

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

Por Pickard, Frank C., König, Gerhard, Simmonett, Andrew C., Shao, Yihan, Brooks, Bernard R.
Publicado no Bioorg Med Chem (2016)

Efficient treatment of induced dipoles

Por Simmonett, Andrew C., Pickard, Frank C., Shao, Yihan, Cheatham, Thomas E., Brooks, Bernard R.
Publicado no J Chem Phys (2015)

Mapping the Drude polarizable force field onto a multipole and induced dipole model

Por Huang, Jing, Simmonett, Andrew C., Pickard, Frank C., MacKerell, Alexander D., Brooks, Bernard R.
Publicado no J Chem Phys (2017)

Efficient and Accurate Characterization of the Bergman Cyclization for Several Enediynes Including an Expanded Substructure of Esperamicin A(1)

Por Sherer, Edward C., Kirschner, Karl N., Pickard, Frank C., Rein, Chantelle, Feldgus, Steven, Shields, George C.
Publicado em 2008

Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding

Por Pickard, Frank C., Miller, Benjamin T., Schalk, Vinushka, Lerner, Michael G., Woodcock, H. Lee, Brooks, Bernard R.
Publicado em 2014

Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

Por Mei, Ye, Simmonett, Andrew C., Pickard, Frank C., DiStasio, Robert A., Brooks, Bernard R., Shao, Yihan
Publicado no J Phys Chem A (2015)

Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

Por Lee, Juyong, Tofoleanu, Florentina, Pickard, Frank C., König, Gerhard, Huang, Jing, Damjanović, Ana, Baek, Minkyung, Seok, Chaok, Brooks, Bernard R.
Publicado no J Comput Aided Mol Des (2016)

Machine Learning Force Field Parameters from Ab Initio Data

Por Li, Ying, Li, Hui, Pickard, Frank C, Narayanan, Badri, Sen, Fatih, Chan, Maria K. Y., Sankaranarayanan, Subramanian, Brooks, Bernard R., Roux, Benoît
Publicado no J Chem Theory Comput (2017)

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Method

Por König, Gerhard, Mei, Ye, Pickard, Frank C., Simmonett, Andrew C., Miller, Benjamin T., Herbert, John M., Woodcock, H. Lee, Brooks, Bernard R., Shao, Yihan
Publicado no J Chem Theory Comput (2015)

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical (QM/MM) Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

Por Huang, Jing, Mei, Ye, König, Gerhard, Simmonett, Andrew C., Pickard, Frank C., Wu, Qin, Wang, Lee-Ping, MacKerell, Alexander D., Brooks, Bernard R., Shao, Yihan
Publicado no J Chem Theory Comput (2017)