Hünenberger PH - Search Results

1

Using the local elevation method to construct optimized umbrella sampling potentials: calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water.

Hansen HS, Hünenberger PH. Hansen HS, et al. Among authors: hunenberger ph. J Comput Chem. 2010 Jan 15;31(1):1-23. doi: 10.1002/jcc.21253. J Comput Chem. 2010. PMID: 19412904

2

A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions.

Heinz TN, Hünenberger PH. Heinz TN, et al. Among authors: hunenberger ph. J Comput Chem. 2004 Sep;25(12):1474-86. doi: 10.1002/jcc.20071. J Comput Chem. 2004. PMID: 15224391

3

An improved nucleic acid parameter set for the GROMOS force field.

Soares TA, Hünenberger PH, Kastenholz MA, Kräutler V, Lenz T, Lins RD, Oostenbrink C, van Gunsteren WF. Soares TA, et al. Among authors: hunenberger ph. J Comput Chem. 2005 May;26(7):725-37. doi: 10.1002/jcc.20193. J Comput Chem. 2005. PMID: 15770662

4

A new GROMOS force field for hexopyranose-based carbohydrates.

Lins RD, Hünenberger PH. Lins RD, et al. Among authors: hunenberger ph. J Comput Chem. 2005 Oct;26(13):1400-12. doi: 10.1002/jcc.20275. J Comput Chem. 2005. PMID: 16035088

5

The GROMOS software for biomolecular simulation: GROMOS05.

Christen M, Hünenberger PH, Bakowies D, Baron R, Bürgi R, Geerke DP, Heinz TN, Kastenholz MA, Kräutler V, Oostenbrink C, Peter C, Trzesniak D, van Gunsteren WF. Christen M, et al. Among authors: hunenberger ph. J Comput Chem. 2005 Dec;26(16):1719-51. doi: 10.1002/jcc.20303. J Comput Chem. 2005. PMID: 16211540

6

Development of a lattice-sum method emulating nonperiodic boundary conditions for the treatment of electrostatic interactions in molecular simulations: a continuum-electrostatics study.

Kastenholz MA, Hünenberger PH. Kastenholz MA, et al. Among authors: hunenberger ph. J Chem Phys. 2006 Mar 28;124(12):124108. doi: 10.1063/1.2177249. J Chem Phys. 2006. PMID: 16599663

7

Comparison of atomic-level and coarse-grained models for liquid hydrocarbons from molecular dynamics configurational entropy estimates.

Baron R, de Vries AH, Hünenberger PH, van Gunsteren WF. Baron R, et al. Among authors: hunenberger ph. J Phys Chem B. 2006 Apr 27;110(16):8464-73. doi: 10.1021/jp055888y. J Phys Chem B. 2006. PMID: 16623533

8

A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations.

Kräutler V, Hünenberger PH. Kräutler V, et al. Among authors: hunenberger ph. J Comput Chem. 2006 Aug;27(11):1163-76. doi: 10.1002/jcc.20436. J Comput Chem. 2006. PMID: 16739162

9

Computation of methodology-independent ionic solvation free energies from molecular simulations. II. The hydration free energy of the sodium cation.

Kastenholz MA, Hünenberger PH. Kastenholz MA, et al. Among authors: hunenberger ph. J Chem Phys. 2006 Jun 14;124(22):224501. doi: 10.1063/1.2201698. J Chem Phys. 2006. PMID: 16784292

10

Molecular dynamics simulations of phospholipid bilayers: Influence of artificial periodicity, system size, and simulation time.

de Vries AH, Chandrasekhar I, van Gunsteren WF, Hünenberger PH. de Vries AH, et al. Among authors: hunenberger ph. J Phys Chem B. 2005 Jun 16;109(23):11643-52. doi: 10.1021/jp0507952. J Phys Chem B. 2005. PMID: 16852429

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