Search results
All genres
Journal Article (36)
-
1.Journal ArticleSteering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differences. The Journal of Chemical Physics 151 (14), 144105 (2019)
-
2.Journal ArticleTackling the Limitations of Copolymeric Small Interfering RNA Delivery Agents by a Combined Experimental-Computational Approach. Biomacromolecules (2019)
-
3.Journal ArticleConcurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations. European Physical Journal E 41 (5), 64 (2018)
-
4.Journal ArticleFluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method. Entropy 20 (4), 222 (2018)
-
5.Journal ArticleSpatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids. Journal of Chemical Theory and Computation 14 (7), pp. 3409 - 3417 (2018)
-
6.Journal ArticleFinite-size integral equations in the theory of liquids and the thermodynamic limit in computer simulations. Molecular Physics 116 (21-22), pp. 3301 - 3310 (2018)
-
7.Journal ArticleUsing force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues. The Journal of Chemical Physics 146 (24), 244113 (2017)
-
8.Journal ArticleFrom classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics. The Journal of Chemical Physics 147 (24), 244104 (2017)
-
9.Journal ArticleCombined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles. Chemistry of Materials 29 (22), pp. 9648 - 9656 (2017)
-
10.Journal ArticleOpen Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme. Journal of Chemical Theory and Computation 13 (11), pp. 5647 - 5657 (2017)
-
11.Journal ArticleToward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials. Journal of Chemical Theory and Computation 12 (8), pp. 3441 - 3448 (2016)
-
12.Journal ArticleCommunication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations. The Journal of Chemical Physics 145 (14), 141103 (2016)
-
13.Journal ArticleA multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site. Proteins: Structure, Function, and Bioinformatics 84 (12), pp. 1902 - 1913 (2016)
-
14.Journal ArticleAccurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations. European Physical Journal - Special Topics 225 (8-9), pp. 1505 - 1526 (2016)
-
15.Journal ArticleFrom Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. Journal of Chemical Theory and Computation 12 (7), pp. 3030 - 3039 (2016)
-
16.Journal ArticleThe relative entropy is fundamental to adaptive resolution simulations. The Journal of Chemical Physics 145 (4), 044104 (2016)
-
17.Journal ArticleAdaptive Resolution Simulations with Self-Adjusting High-Resolution Regions. Journal of Chemical Theory and Computation 12 (8), pp. 4067 - 4081 (2016)
-
18.Journal ArticleChirality modifies the interaction between knots. EPL 114 (5), 50007 (2016)
-
19.Journal ArticleRole of Bending Energy and Knot Chirality in Knot Distribution and Their Effective Interaction along Stretched Semiflexible Polymers. Polymers 8 (10), 347 (2016)
-
20.Journal ArticleAdaptive resolution simulation of oligonucleotides. The Journal of Chemical Physics 145 (23), 234101 (2016)