@article{WangHartmannSchuetteetal.2013, author = {Wang, Han and Hartmann, Carsten and Sch{\"u}tte, Christof and Site, Luigi Delle}, title = {Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique}, volume = {3}, journal = {Phys. Rev. X}, doi = {10.1103/PhysRevX.3.011018}, pages = {011018}, year = {2013}, language = {en} } @article{SarichDjurdjevacConradBruckneretal.2014, author = {Sarich, Marco and Djurdjevac Conrad, Natasa and Bruckner, Sharon and Conrad, Tim and Sch{\"u}tte, Christof}, title = {Modularity revisited: A novel dynamics-based concept for decomposing complex networks}, volume = {1}, journal = {Journal of Computational Dynamics}, number = {1}, doi = {10.3934/jcd.2014.1.191}, pages = {191 -- 212}, year = {2014}, language = {en} } @article{HartmannSchuette2012, author = {Hartmann, Carsten and Sch{\"u}tte, Christof}, title = {Efficient rare event simulation by optimal nonequilibrium forcing}, volume = {2012}, journal = {J. Stat. Mech. Theor. Exp.}, doi = {10.1088/1742-5468/2012/11/P11004}, pages = {P11004}, year = {2012}, language = {en} } @article{SarichSchuette2012, author = {Sarich, Marco and Sch{\"u}tte, Christof}, title = {Approximating Selected Non-dominant Timescales by Markov State Models}, volume = {10}, journal = {Comm. Math. Sci.}, number = {3}, doi = {10.4310/CMS.2012.v10.n3.a14}, pages = {1001 -- 1013}, year = {2012}, language = {en} } @article{WangSchuetteZhang2012, author = {Wang, Han and Sch{\"u}tte, Christof and Zhang, P.}, title = {Error Estimate of Short-Range Force Calculation in the Inhomogeneous Molecular Systems}, volume = {86}, journal = {Phys. Rev. E}, number = {02}, doi = {10.1103/PhysRevE.86.026704}, pages = {026704}, year = {2012}, language = {en} } @article{SchuetteWinkelmannHartmann2012, author = {Sch{\"u}tte, Christof and Winkelmann, Stefanie and Hartmann, Carsten}, title = {Optimal control of molecular dynamics using Markov state models}, volume = {134}, journal = {Math. Program. (Series B)}, number = {1}, doi = {10.1007/s10107-012-0547-6}, pages = {259 -- 282}, year = {2012}, language = {en} } @article{WangZhangSchuette2012, author = {Wang, Han and Zhang, P. and Sch{\"u}tte, Christof}, title = {On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems}, volume = {8}, journal = {J. Chem. Theo. Comp.}, number = {9}, doi = {10.1021/ct300343y}, pages = {3243 -- 3256}, year = {2012}, language = {en} } @article{EncisoSchuetteSite2013, author = {Enciso, Marta and Sch{\"u}tte, Christof and Site, Luigi Delle}, title = {A pH-dependent coarse-grained model of peptides}, volume = {9}, journal = {Soft Matter}, number = {26}, doi = {10.1039/C3SM27893J}, pages = {6118 -- 6127}, year = {2013}, language = {en} } @article{DuwalSchuettevonKleist2012, author = {Duwal, Sulav and Sch{\"u}tte, Christof and von Kleist, Max}, title = {Pharmacokinetics and Pharmacodynamics of the Reverse Transcriptase Inhibitor Tenofovir \& Prophylactic Efficacy against HIV-1 Infection.}, volume = {7}, journal = {PLoS One}, number = {7}, doi = {10.1371/journal.pone.0040382}, pages = {e40382}, year = {2012}, language = {en} } @article{vonKleistMetznerMarquetetal.2012, author = {von Kleist, Max and Metzner, Ph. and Marquet, R. and Sch{\"u}tte, Christof}, title = {Polymerase Inhibition by Nucleoside Analogs}, volume = {8}, journal = {Plos Computational Biology}, number = {1}, doi = {10.1371/journal.pcbi.1002359}, pages = {e1002359}, year = {2012}, language = {en} } @article{MeerbachLatorreSchuette2012, author = {Meerbach, E. and Latorre, J. and Sch{\"u}tte, Christof}, title = {Sequential Change Point Detection in Molecular Dynamics Trajectories}, volume = {10}, journal = {Multicale Model. Sim.}, number = {4}, doi = {10.1137/110850621}, pages = {1263 -- 1291}, year = {2012}, language = {en} } @article{SchaeferBungHartmannSchmidtetal.2011, author = {Sch{\"a}fer-Bung, B. and Hartmann, Carsten and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {Dimension reduction by balanced truncation}, volume = {135}, journal = {J. Chem. Phys.}, number = {1}, pages = {014112}, year = {2011}, language = {en} } @article{SchuetteNoeLuetal.2011, author = {Sch{\"u}tte, Christof and No{\´e}, Frank and Lu, Jianfeng and Sarich, Marco and Vanden-Eijnden, E.}, title = {Markov State Models Based on Milestoning}, volume = {134}, journal = {J. Chem. Phys.}, number = {20}, doi = {10.1063/1.3590108}, pages = {204105}, year = {2011}, language = {en} } @article{PrinzWuSarichetal.2011, author = {Prinz, J.-H. and Wu, Hao and Sarich, Marco and Keller, B. and Fischbach, M. and Held, M. and Chodera, J. and Sch{\"u}tte, Christof and No{\´e}, Frank}, title = {Markov models of molecular kinetics}, volume = {134}, journal = {J. Chem. Phys.}, doi = {10.1063/1.3565032}, pages = {174105}, year = {2011}, language = {en} }