Number of items: **25**.

## 2021

Hassan, Irtaza and Ferraro, Federica and Imhof, Petra
(2021)
*Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide.*
Molecules 2021, 26
(8).
pp. 1-24.

Kieninger, S. and Keller, B.
(2021)
*Path probability ratios for Langevin
dynamics—Exact and approximate.*
The Journal of Chemical Physics, 154
.
pp. 1-21.

Donati, Luca and Weber, Marcus and Keller, Bettina G.
(2021)
*Markov models from the square root
approximation of the Fokker–Planck
equation: calculating the grid-dependent
flux.*
J. Phys.: Condens. Matter, 33
.
pp. 1-15.

Sechi, Renata and Sikorski, Alexander and Weber, Marcus
(2021)
*Estimation of the Koopman Generator by Newton's Extrapolation.*
Multiscale Modeling & Simulation, 19
(2).
pp. 758-774.

## 2020

Kieninge, Stefanie and Donati, Luca and Keller, Bettina
(2020)
*Dynamical reweighting methods for Markov models.*
Current Opinion in Structural Biology, 61
.
pp. 124-131.
ISSN 0959-440X

Hartmann, C. and Neureither, L. and Sharma, U.
(2020)
*Coarse-graining of non-reversible stochastic differential equations: quantitative results and connections to averaging.*
SIAM Journal on Mathematical Analysis, 52
(3).
pp. 2689-2733.

Hartmann, Carsten and Neureither, Lara and Sharma, Upanshu
(2020)
*Coarse-graining of non-reversible stochasticdifferential equations: quantitative results and connections to averaging.*
SIAM Journal on Numerical Analysis, 52
(3).
pp. 2689-2733.
ISSN 0036-1429

## 2019

Neureither, L. and Hartmann, C.
(2019)
*Time scales and exponential trends to equilibrium: Gaussian model problems.*
In:
Stochastic Dynamics Out of Equilibrium. IHPStochDyn 2017.
Springer Proceedings in Mathematics & Statistics, 282
.
Springer, pp. 391-410.
ISBN 978-3-030-15095-2

Hartmann, C. and Schütte, Ch. and Zhang, W.
(2019)
*Jarzysnki equality, fluctuation theorems and variance reduction: Mathematical analysis and numerical algorithms.*
J. Stat. Phys., 175
(6).
pp. 1214-1261.
ISSN 0022-4715; ESSN: 1572-9613

Keller, B.G. and Aleksic, S. and Donati, L.
(2019)
*Markov State Models in drug design.*
In:
Biomolecular Simulations in Structure-based Drug Discovery.
Methods and Principles in Medicinal Chemistry, 75
.
Wiley-Interscience, Weinheim, pp. 67-86.
ISBN 978-3-527-34265-5

Fackeldey, K. and Koltai, P. and Névir, P. and Rust, H.W. and Schild, A and Weber, M.
(2019)
*From Metastable to Coherent Sets – time-discretization schemes.*
Chaos: An Interdisciplinary Journal of Nonlinear Science, 29
(1).
012101.
ISSN 1054-1500 (print); 1089-7682 (online)

Witek, J. and Wang, S. and Schroeder, B. and Lingwood, R. and Dounas, A. and Roth, H.-J. and Fouché, M. and Blatter, M. and Lemke, O. and Keller, B. and Riniker, S.
(2019)
*Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides.*
J. Chem. Inf. Model., 59
(1).
pp. 294-308.
ISSN 1549-9596, ESSN: 1549-960X

## 2018

Donati, L. and Heida, M. and Weber, M. and Keller, B.
(2018)
*Estimation of the infinitesimal generator by square-root approximation.*
Journal of Physics: Condensed Matter, 30
(42).
p. 425201.
ISSN 0953-8984, ESSN: 1361-648X

Donati, Luca and Keller, Bettina G.
(2018)
*Girsanov reweighting for metadynamics simulations.*
J. Chem. Phys. 149, 149
.
pp. 1-16.

Donati, L. and Keller, B.
(2018)
*Girsanov reweighting for metadynamics simulations.*
Journal of Chemical Physics, 149
(7).
072335.
ISSN 0021-9606

Hassan, I. and Donati, L. and Stensitzki, T. and Keller, B. and Heyne, K. and Imhof, P.
(2018)
*The Vibrational Spectrum of the hydrated Alanine-Leucine Peptide in the Amide region from IR experiments and First Principles Calculation.*
Chem. Phys. Lett.
.
pp. 1-26.
ISSN 0009-2614

Stensitzki, T. and Yang, Y. and Kozich, V. and Ahmed, A.A. and Kössl, F. and Kühn, O. and Heyne, K.
(2018)
*Acceleration of a ground-state reaction by selective femtosecond-infrared-laser-pulse excitation.*
Nature Chemistry, 10
.
pp. 126-131.

## 2017

Manz, C. and Kobitski, A. and Samanta, A. and Keller, B.G. and Jäschke, A. and Nienhaus, G.U.
(2017)
*Single-molecule FRET reveals the energy landscape of the full-length SAM-I riboswitch.*
Nat. Chem. Biol., 13
.
pp. 1172-1178.

Donati, L. and Hartmann, C. and Keller, B.G.
(2017)
*Girsanov reweighting for path ensembles and Markov state models.*
Journal of Chemical Physics, 146
(24).
p. 244112.
ISSN 0021-9606

Quer, J. and Donati, L. and Keller, B.G. and Weber, M.
(2017)
*An automatic adaptive importance sampling algorithm for molecular dynamics in reaction coordinates.*
SIAM J. Sci. Comput.
.
pp. 1-19.
ISSN 1064-8275 (print)
(In Press)

## 2016

Zhang, W. and Hartmann, C. and Schütte, Ch.
(2016)
*Effective dynamics along given reaction coordinates, and reaction rate theory.*
Faraday discussions, 195
.
pp. 365-394.
ISSN 1359-6640

Lemke, O. and Keller, B.G.
(2016)
*Density-based cluster algorithms for the identification of core sets.*
Journal of Chemical Physics, 145
(164104).

Vitalini, F. and Noé, F. and Keller, B.
(2016)
*Molecular dynamics simulations data of the twenty encoded amino acids in different force fields.*
Data in Brief, 7
.
pp. 582-590.

## 2015

Bittracher, Andreas and Hartmann, C. and Junge, O. and Koltai, Péter
(2015)
*Pseudo generators for under-resolved molecular dynamics.*
The European Physical Journal Special Topics, 224
(12).
pp. 2463-2490.
ISSN 1951-6355

Hartmann, C. and Delle Site, L.
(2015)
*Scale Bridging in Molecular Simulation.*
The European Physical Journal Special Topics, 224
(12).
pp. 2173-2176.
ISSN 1951-6355

This list was generated on **Wed Mar 29 14:47:00 2023 CEST**.