Kai Töpfer

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 14

Top Topics

Molecular Docking

Top Venues

Physical chemistry chemical physics : PCCP

The Journal of chemical physics

The journal of physical chemistry letters

Digital discovery

This page only lists publications with an associated author ORCID identifier.

Publications

Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Sena Aydin, Seyedeh Maryam Salehi, Kai Töpfer, Markus Meuwly
SCN as a local probe of protein structural dynamics. The Journal of chemical physics 161 (5) (2024)
Eric D Boittier, Kai Töpfer, Michael Devereux, Markus Meuwly
Kernel-Based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations. Journal of chemical theory and computation (2024)
Meenu Upadhyay, Kai Töpfer, Markus Meuwly
Molecular Simulation for Atmospheric Reactions: Non-Equilibrium Dynamics, Roaming, and Glycolaldehyde Formation following Photoinduced Decomposition of syn- Acetaldehyde Oxide. The journal of physical chemistry letters (2023)
Taija L Fischer, Margarethe Bödecker, Sophie M Schweer, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A Suhm, Benjamin Schröder, Tobias Henkes, Diego M Andrada, Roman M Balabin, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis Itza Vazquez-Salazar, Eric D Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael F A Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A Kopp, Kai Leonhard, Ricardo A Mata
The first HyDRA challenge for computational vibrational spectroscopy. Physical chemistry chemical physics : PCCP 25 (33) (2023)
Meenu Upadhyay, Kai Töpfer, Markus Meuwly
Molecular Simulation for Atmospheric Reactions: Non-Equilibrium Dynamics, Roaming, and Glycolaldehyde Formation following Photoinduced Decomposition of syn- Acetaldehyde Oxide. The journal of physical chemistry letters 15 (1) (2023)
Kai Töpfer, Debasish Koner, Shyamsunder Erramilli, Lawrence D Ziegler, Markus Meuwly
Molecular-level understanding of the rovibrational spectra of N 2 O in gaseous, supercritical, and liquid SF 6 and Xe. The Journal of chemical physics 158 (14) (2023)
Kaisheng Song, Silvan Käser, Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly
PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations. The Journal of chemical physics 159 (2) (2023)
Kai Töpfer, Meenu Upadhyay, Markus Meuwly
Quantitative molecular simulations. Physical chemistry chemical physics : PCCP 24 (21) (2022)
Silvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly, Kai Töpfer
Neural network potentials for chemistry: concepts, applications and prospects. Digital discovery 2 (1) (2022)
Silvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly, Kai Töpfer
Neural network potentials for chemistry: concepts, applications and prospects. Digital discovery 2 (1) (2022)
Kai Töpfer, Andrea Pasti, Anuradha Das, Seyedeh Maryam Salehi, Luis Itza Vazquez-Salazar, David Rohrbach, Thomas Feurer, Peter Hamm, Markus Meuwly
Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents. Journal of the American Chemical Society 144 (31) (2022)
Seyedeh Maryam Salehi, Silvan Käser, Kai Töpfer, Polydefkis Diamantis, Rolf Pfister, Peter Hamm, Ursula Röthlisberger, Markus Meuwly
Hydration dynamics and IR spectroscopy of 4-fluorophenol. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Kai Töpfer, Silvan Käser, Markus Meuwly
Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity. Physical chemistry chemical physics : PCCP 24 (22) (2022)