Molecular simulations of ion channels: a quantum chemist’s perspective

por Bucher, Denis, Rothlisberger, Ursula
Publicado 2010

Two Misfolding Routes for the Prion Protein around pH 4.5

por Garrec, Julian, Tavernelli, Ivano, Rothlisberger, Ursula
Publicado 2013

Exploring the inhibition mechanism of adenylyl cyclase type 5 by n-terminal myristoylated Gα(i1)

por van Keulen, Siri Camee, Rothlisberger, Ursula
Publicado 2017

Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures

por Villard, Justin, Kılıç, Murat, Rothlisberger, Ursula
Publicado 2023

Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins

por Dürr, Simon L., Levy, Andrea, Rothlisberger, Ursula
Publicado 2023

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

por Bircher, Martin P., Villard, Justin, Rothlisberger, Ursula
Publicado 2020

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

por Vanni, Stefano, Neri, Marilisa, Tavernelli, Ivano, Rothlisberger, Ursula
Publicado 2011

Gα(i1) inhibition mechanism of ATP-bound adenylyl cyclase type 5

por Narzi, Daniele, van Keulen, Siri C., Röthlisberger, Ursula
Publicado 2021

Quantitative Photo Activated Localization Microscopy: Unraveling the Effects of Photoblinking

por Annibale, Paolo, Vanni, Stefano, Scarselli, Marco, Rothlisberger, Ursula, Radenovic, Aleksandra
Publicado 2011

Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

por Kılıç, Murat, Diamantis, Polydefkis, Johnson, Sophia K., Toth, Oliver, Rothlisberger, Ursula
Publicado 2023

A Mechanochemical Switch to Control Radical Intermediates

por Brunk, Elizabeth, Kellett, Whitney F., Richards, Nigel G. J., Rothlisberger, Ursula
Publicado 2014

A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr(3)

por Boziki, Ariadni, Baudin, Pablo, Liberatore, Elisa, Ashari Astani, Negar, Rothlisberger, Ursula
Publicado 2022

Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets

por Palermo, Giulia, Bauer, Inga, Campomanes, Pablo, Cavalli, Andrea, Armirotti, Andrea, Girotto, Stefania, Rothlisberger, Ursula, De Vivo, Marco
Publicado 2015

Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies

por Palermo, Giulia, Magistrato, Alessandra, Riedel, Tina, von Erlach, Thibaud, Davey, Curt A., Dyson, Paul J., Rothlisberger, Ursula
Publicado 2015

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

por Antipov, Sergey V., Bhattacharyya, Swarnendu, El Hage, Krystel, Xu, Zhen-Hao, Meuwly, Markus, Rothlisberger, Ursula, Vaníček, Jiří
Publicado 2018

MiMiC: Multiscale Modeling in Computational Chemistry

por Bolnykh, Viacheslav, Olsen, Jógvan Magnus Haugaard, Meloni, Simone, Bircher, Martin P., Ippoliti, Emiliano, Carloni, Paolo, Rothlisberger, Ursula
Publicado 2020

Hydration dynamics and IR spectroscopy of 4-fluorophenol

por Salehi, Seyedeh Maryam, Käser, Silvan, Töpfer, Kai, Diamantis, Polydefkis, Pfister, Rolf, Hamm, Peter, Rothlisberger, Ursula, Meuwly, Markus
Publicado 2022

Allosteric cross-talk in chromatin can mediate drug-drug synergy

por Adhireksan, Zenita, Palermo, Giulia, Riedel, Tina, Ma, Zhujun, Muhammad, Reyhan, Rothlisberger, Ursula, Dyson, Paul J., Davey, Curt A.
Publicado 2017

Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites

por Dar, M. Ibrahim, Jacopin, Gwénolé, Meloni, Simone, Mattoni, Alessandro, Arora, Neha, Boziki, Ariadni, Zakeeruddin, Shaik Mohammed, Rothlisberger, Ursula, Grätzel, Michael
Publicado 2016

Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM Calculations

por Campomanes, Pablo, Kellett, Whitney F., Easthon, Lindsey M., Ozarowski, Andrew, Allen, Karen N., Angerhofer, Alexander, Rothlisberger, Ursula, Richards, Nigel G. J.
Publicado 2014