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- Journal Article
- A1
- open access
Membrane permeability of small molecules from unbiased molecular dynamics simulations
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
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Extracellular complexes of the hematopoietic human and mouse CSF-1 receptor are driven by common assembly principles
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Efficient calculation of QM/MM frequencies with the mobile block hessian
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Advanced normal mode analysis for multi-scale modeling
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Comparative study of various normal mode analysis techniques based on partial Hessians
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- Conference Paper
- C3
- open access
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian
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Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach
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Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
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- Conference Paper
- C3
- open access
The evaluation of the QM/MM full Hessian and some applications
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- Conference Paper
- C3
- open access
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method
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The evaluation of QM/MM full Hessian and some applications
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- Conference Paper
- C3
- open access
Normal modes in partially optimized molecular systems: the Mobile Block Hessian (MBH) approach
(2008) -
- Conference Paper
- C3
- open access
On the development of a partial vibrational analysis within a QM/MM approach
(2008) -
- Conference Paper
- C3
- open access
An efficient approach for the calculation of frequencies in macromolecules
(2008)