| 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 | 247 | 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 | 198 | 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 | 102 | 2016 |
| 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 | 84 | 2022 |
| 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 | 65 | 2019 |
| 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 | 53 | 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 | 44 | 2017 |
| 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 | 37 | 2016 |
| 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 | 33 | 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 | 31 | 2017 |
| 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 | 31 | 2015 |
| Quantum chemical microsolvation by automated water placement M Steiner, T Holzknecht, M Schauperl, M Podewitz Molecules 26 (6), 1793, 2021 | 29 | 2021 |
| 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 | 27 | 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 | 27 | 2015 |
| 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 | 25 | 2019 |
| 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 | 25 | 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 | 23 | 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 | 21 | 2020 |
| 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 | 19 | 2020 |
| 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 | 19 | 2018 |
Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at