Error and efficiency of replica exchange molecular dynamics simulations

por Rosta, Edina, Hummer, Gerhard
Publicado 2009

Error and efficiency of simulated tempering simulations

por Rosta, Edina, Hummer, Gerhard
Publicado 2010

On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S(N)2 Reactions

por Rosta, Edina, Warshel, Arieh
Publicado 2012

Calcium Inhibition of Ribonuclease H1 Two-Metal Ion Catalysis

por Rosta, Edina, Yang, Wei, Hummer, Gerhard
Publicado 2014

Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations

por Pan, Xiaoliang, Rosta, Edina, Shao, Yihan
Publicado en Molecules (2018)

Thermostat artifacts in replica exchange molecular dynamics simulations

por Rosta, Edina, Buchete, Nicolae-Viorel, Hummer, Gerhard
Publicado 2009

Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution

por Rosta, Edina, Haranczyk, Maciej, Chu, Zhen T., Warshel, Arieh
Publicado 2008

Catalytic Mechanism of RNA Backbone Cleavage by Ribonuclease H from QM/MM Simulations

por Rosta, Edina, Nowotny, Marcin, Yang, Wei, Hummer, Gerhard
Publicado 2011

On Possible Pitfalls in ab initio QM/MM Minimization Approaches For Studies of Enzymatic Reactions

por Klähn, Marco, Braun-Sand, Sonja, Rosta, Edina, Warshel, Arieh
Publicado 2005

Toward Understanding CB[7]-Based Supramolecular Diels-Alder Catalysis

por Berta, Dénes, Szabó, István, Scherman, Oren A., Rosta, Edina
Publicado en Front Chem (2020)

On Unjustifiably Misrepresenting the EVB Approach while Simultaneously Adopting It

por Kamerlin, Shina C. L., Cao, Jie, Rosta, Edina, Warshel, Arieh
Publicado 2009

Artificial reaction coordinate “tunneling” in free energy calculations: the catalytic reaction of RNase H

por Rosta, Edina, Woodcock, H. Lee, Brooks, Bernard R., Hummer, Gerhard
Publicado 2009

Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the Self-Cleavage Reaction in the Hepatitis Delta Virus Ribozyme

por Ganguly, Abir, Thaplyal, Pallavi, Rosta, Edina, Bevilacqua, Philip C., Hammes-Schiffer, Sharon
Publicado 2014

Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations

por Sharma, Vivek, Jambrina, Pablo G., Kaukonen, Markus, Rosta, Edina, Rich, Peter R.
Publicado en Proc Natl Acad Sci U S A (2017)

Turning Cucurbit[8]uril into a Supramolecular Nanoreactor for Asymmetric Catalysis

por Zheng, Lifei, Sonzini, Silvia, Ambarwati, Masyitha, Rosta, Edina, Scherman, Oren A, Herrmann, Andreas
Publicado en Angew Chem Int Ed Engl (2015)

Turning Cucurbit[8]uril into a Supramolecular Nanoreactor for Asymmetric Catalysis

por Zheng, Lifei, Sonzini, Silvia, Ambarwati, Masyitha, Rosta, Edina, Scherman, Oren A., Herrmann, Andreas
Publicado en Angew Chem Weinheim Bergstr Ger (2015)

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

por Pan, Xiaoliang, Nam, Kwangho, Epifanovsky, Evgeny, Simmonett, Andrew C., Rosta, Edina, Shao, Yihan
Publicado en J Chem Phys (2021)

Combining data integration and molecular dynamics for target identification in α-Synuclein-aggregating neurodegenerative diseases: Structural insights on Synaptojanin-1 (Synj1)

por Jenkins, Kirsten, Mateeva, Teodora, Szabó, István, Melnik, Andre, Picotti, Paola, Csikász-Nagy, Attila, Rosta, Edina
Publicado en Comput Struct Biotechnol J (2020)

A Dynamic and Responsive Host in Action: Light‐Controlled Molecular Encapsulation

por Ryan, Seán T. J., del Barrio, Jesús, Suardíaz, Reynier, Ryan, Daniel F., Rosta, Edina, Scherman, Oren A.
Publicado en Angew Chem Int Ed Engl (2016)

Modular supramolecular dimerization of optically tunable extended aryl viologens

por Olesińska, Magdalena, Wu, Guanglu, Gómez-Coca, Silvia, Antón-García, Daniel, Szabó, Istvan, Rosta, Edina, Scherman, Oren A.
Publicado en Chem Sci (2019)