Michael Schauperl
Michael Schauperl
ML Engineer, HotSpot Therapeutics
Bestätigte E-Mail-Adresse bei
Zitiert von
Zitiert von
Ice nucleation by water-soluble macromolecules
BG Pummer, C Budke, S Augustin-Bauditz, D Niedermeier, L Felgitsch, ...
Atmospheric Chemistry and Physics 15 (8), 4077-4091, 2015
Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
M Schauperl, PS Nerenberg, H Jang, LP Wang, CI Bayly, DL Mobley, ...
Communications chemistry 3 (1), 44, 2020
Enthalpic and entropic contributions to hydrophobicity
M Schauperl, M Podewitz, BJ Waldner, KR Liedl
Journal of chemical theory and computation 12 (9), 4600-4610, 2016
Coil–Globule Transition Thermodynamics of Poly(N-isopropylacrylamide)
M Podewitz, Y Wang, PK Quoika, JR Loeffler, M Schauperl, KR Liedl
The Journal of Physical Chemistry B 123 (41), 8838-8847, 2019
Perspectives on the future of ice nucleation research: research needs and unanswered questions identified from two international workshops
I Coluzza, J Creamean, MJ Rossi, H Wex, PA Alpert, V Bianco, Y Boose, ...
Atmosphere 8 (8), 138, 2017
Solvation free energy as a measure of hydrophobicity: application to serine protease binding interfaces
J Kraml, AS Kamenik, F Waibl, M Schauperl, KR Liedl
Journal of chemical theory and computation 15 (11), 5872-5882, 2019
AI-based protein structure prediction in drug discovery: impacts and challenges
M Schauperl, RA Denny
Journal of Chemical Information and Modeling 62 (13), 3142-3156, 2022
New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic Activity
D Vitzthum, M Schauperl, CM Strabler, P Brüggeller, KR Liedl, ...
Inorganic Chemistry 55 (2), 676-681, 2016
Characterizing protease specificity: how many substrates do we need?
M Schauperl, JE Fuchs, BJ Waldner, RG Huber, C Kramer, KR Liedl
PLOS one 10 (11), e0142658, 2015
High‐Pressure Synthesis of Cd (NH3) 2 [B3O5 (NH3)] 2: Pioneering the Way to the Substance Class of Ammine Borates
G Sohr, N Ciaghi, M Schauperl, K Wurst, KR Liedl, H Huppertz
Angewandte Chemie International Edition 54 (21), 6360-6363, 2015
Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins
M Schauperl, M Podewitz, TS Ortner, F Waibl, A Thoeny, T Loerting, ...
Scientific reports 7 (1), 11901, 2017
Probing the structural and binding mechanism heterogeneity of molecularly imprinted polymers
M Schauperl, DW Lewis
The Journal of Physical Chemistry B 119 (2), 563-571, 2015
CaB2S4O16: A Borosulfate Exhibiting a New Structure Type with Phyllosilicate Analogue Topology
J Bruns, M Podewitz, M Schauperl, B Joachim, KR Liedl, H Huppertz
Chemistry–A European Journal 23 (66), 16773-16781, 2017
Binding pose flip explained via enthalpic and entropic contributions
M Schauperl, P Czodrowski, JE Fuchs, RG Huber, BJ Waldner, ...
Journal of chemical information and modeling 57 (2), 345-354, 2017
Data-driven mapping of gas-phase quantum calculations to general force field Lennard-Jones parameters
SM Kantonen, HS Muddana, M Schauperl, NM Henriksen, LP Wang, ...
Journal of chemical theory and computation 16 (2), 1115-1127, 2020
Quantum chemical microsolvation by automated water placement
M Steiner, T Holzknecht, M Schauperl, M Podewitz
Molecules 26 (6), 1793, 2021
Solvation Thermodynamics in Different Solvents: Water–Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory
J Kraml, F Hofer, AS Kamenik, F Waibl, U Kahler, M Schauperl, KR Liedl
Journal of Chemical Information and Modeling 60 (8), 3843-3853, 2020
Macrocycle cell permeability measured by solvation free energies in polar and apolar environments
AS Kamenik, J Kraml, F Hofer, F Waibl, PK Quoika, U Kahler, M Schauperl, ...
Journal of Chemical Information and Modeling 60 (7), 3508-3517, 2020
Benchmarking electronic structure methods for accurate fixed-charge electrostatic models
A Zhou, M Schauperl, PS Nerenberg
Journal of chemical information and modeling 60 (1), 249-258, 2019
Electrostatic recognition in substrate binding to serine proteases
BJ Waldner, J Kraml, U Kahler, A Spinn, M Schauperl, M Podewitz, ...
Journal of Molecular Recognition 31 (10), e2727, 2018
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