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/vufind/Search/Results?lookfor=%22Woodcock%2C+H.+Lee%22&type=Person&sort=year
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PubPharm (104)
1
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
enthalten in:
Journal of chemical theory and computation
| 2024
von
Tkaczyk, S.
|
Karwounopoulos, J.
|
Schöller, A.
| +4
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2
The reaction mechanism of the Ideonella sakaiensis PETase enzyme
enthalten in:
Communications chemistry
| 2024
von
Burgin, T.
|
Pollard, B.
|
Knott, B.
| +5
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3
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
enthalten in:
chemRxiv.org
| 2024
von
Tkaczyk, S.
|
Karwounopoulos, J.
|
Schöller, A.
| +4
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4
Disruption of an Active Site Network Leads to Activation of C2α-Lactylthiamin Diphosphate on the Antibacterial Target 1-Deoxy-d-xylulose-5-phosphate Synthase
enthalten in:
Biochemistry
| 2024
von
Toci, E.
|
Austin, S.
|
Majumdar, A.
| +2
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5
Testing the stability of Neural Network Potentials for free energy calculations
enthalten in:
chemRxiv.org
| 2023
von
Tkaczyk, S.
|
Karwounopoulos, J.
|
Schöller, A.
| +4
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6
Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes
enthalten in:
Molecules (Basel, Switzerland)
| 2023
von
Schöller, A.
|
Woodcock, H.
|
Boresch, S.
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7
Tuaimenal A, a meroterpene from the Irish deep-sea soft coral Drifa sp., displays antiviral and antiproliferative bioactivity.
enthalten in:
chemRxiv.org
| 2023
von
Avalon, N.
|
Nafie, J.
|
Smalley, T.
| +12
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8
Using Neural Network Potentials to efficiently calculate indirect free energy estimates
enthalten in:
chemRxiv.org
| 2023
von
Tkaczyk, S.
|
Karwounopoulos, J.
|
Schöller, A.
| +4
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9
Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.
enthalten in:
chemRxiv.org
| 2022
von
Avalon, N.
|
Nafie, J.
|
De Marco Verissimo, C.
| +12
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10
Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme
enthalten in:
Journal of natural products
| 2022
von
Avalon, N.
|
Nafie, J.
|
De Marco Verissimo, C.
| +12
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Research Support, N.I.H., Extramural
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9
059QF0KO0R
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Proteins
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4
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4
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