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- 2016
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Mark
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: On the Accuracy of the TIP4P‐D Water Model and the Representativeness of Protein Disorder Models
(
- Contribution to journal › Article
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Mark
Optimal Displacement Parameters in Monte Carlo Simulations
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- Contribution to journal › Article
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Mark
Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
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- Contribution to journal › Article
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Mark
Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model
(
- Contribution to journal › Article
- 2015
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Mark
Molecular Dynamics Simulations and Neutron Reflectivity as an Effective Approach To Characterize Biological Membranes and Related Macromolecular Assemblies
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- Contribution to journal › Article
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Mark
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment
(
- Contribution to journal › Article
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Mark
Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol
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- Contribution to journal › Article
- 2014
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Mark
Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling
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- Contribution to journal › Article
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Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
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- Contribution to journal › Article
- 2013
-
Mark
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
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- Contribution to journal › Article