Frank C Pickard 4th
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Explore the profile of Frank C Pickard 4th including associated specialties, affiliations and a list of published articles.
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31
Citations
325
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Recent Articles
1.
Rasouli A, Pickard 4th F, Sur S, Grossfield A, Isik Bennett M
J Chem Inf Model
. 2024 Dec;
65(1):223-239.
PMID: 39699235
Alchemical free energy calculations are widely used to predict the binding affinity of small molecule ligands to protein targets; however, the application of these methods to RNA targets has not...
2.
Liu Y, Pickard 4th F, Sluggett G, Mustakis I
Phys Chem Chem Phys
. 2024 Jan;
26(3):1869-1880.
PMID: 38175161
Dynamic processes driven by non-covalent interactions (NCI), such as conformational exchange, molecular binding, and solvation, can strongly influence the rate constants of reactions with low activation barriers, especially at low...
3.
Xue B, Yang Q, Zhang Q, Wan X, Fang D, Lin X, et al.
J Chem Theory Comput
. 2023 Dec;
20(2):799-818.
PMID: 38157475
Biomolecular simulations have become an essential tool in contemporary drug discovery, and molecular mechanics force fields (FFs) constitute its cornerstone. Developing a high quality and broad coverage general FF is...
4.
Baumann H, Dybeck E, McClendon C, Pickard 4th F, Gapsys V, Perez-Benito L, et al.
J Chem Theory Comput
. 2023 Jul;
19(15):5058-5076.
PMID: 37487138
Binding free energy calculations predict the potency of compounds to protein binding sites in a physically rigorous manner and see broad application in prioritizing the synthesis of novel drug candidates....
5.
Wu H, Grinberg Dana A, Ranasinghe D, Pickard 4th F, Wood G, Zelesky T, et al.
Mol Pharm
. 2022 Apr;
19(5):1526-1539.
PMID: 35435696
Gauging the chemical stability of active pharmaceutical ingredients (APIs) is critical at various stages of pharmaceutical development to identify potential risks from drug degradation and ensure the quality and safety...
6.
Grinberg Dana A, Wu H, Ranasinghe D, Pickard 4th F, Wood G, Zelesky T, et al.
Mol Pharm
. 2021 Jul;
18(8):3037-3049.
PMID: 34236207
Stress testing of active pharmaceutical ingredients (API) is an important tool used to gauge chemical stability and identify potential degradation products. While different flavors of API stress testing systems have...
7.
Kramer A, Pickard 4th F, Huang J, Venable R, Simmonett A, Reith D, et al.
J Chem Theory Comput
. 2019 Apr;
15(6):3854-3867.
PMID: 31002505
Atomistic biomolecular simulations predominantly utilize additive force fields (FF), where the electrostatic potential is modeled by fixed point charges. Among other consequences, the lack of polarizability in these models undermines...
8.
Tofoleanu F, Yuan Y, Pickard 4th F, Tywoniuk B, Brooks B, Buchete N
J Phys Chem B
. 2018 Feb;
122(21):5657-5665.
PMID: 29406755
Human islet amyloid polypeptide (hIAPP), also known as amylin, is a 37-amino-acid peptide, co-secreted with insulin, and widely found in fibril form in type-2 diabetes patients. By using all-atom molecular...
9.
Leonard A, Simmonett A, Pickard 4th F, Huang J, Venable R, Klauda J, et al.
J Chem Theory Comput
. 2017 Dec;
14(2):948-958.
PMID: 29268012
Long-range Lennard-Jones (LJ) interactions have a significant impact on the structural and thermodynamic properties of nonpolar systems. While several methods have been introduced for the treatment of long-range LJ interactions...
10.
Huang J, Simmonett A, Pickard 4th F, MacKerell Jr A, Brooks B
J Chem Phys
. 2017 Nov;
147(16):161702.
PMID: 29096511
The induced dipole and the classical Drude oscillator represent two major approaches for the explicit inclusion of electronic polarizability into force field-based molecular modeling and simulations. In this work, we...