期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 13, 期 18, 页码 4046-4051出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c00544
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资金
- EPSRC [EP/K000586/1]
This study develops a simulation method for biochemical systems that considers pH dependence and demonstrates its effectiveness through experimental validation.
pH dependence abounds in biochemical systems; however, many simulation methods used to investigate these systems do not consider this property. Using a modified version of the hybrid non-equilibrium molecular dynamics (MD)/Monte Carlo algorithm, we include a stochastic charge neutralization method, which is particularly suited to the MARTINI force field and enables artifact-free Ewald summation methods in electrostatic calculations. We demonstrate the efficacy of this method by reproducing pH-dependent self-assembly and self-organization behavior previously reported in experimental literature. In addition, we have carried out experimental oleic acid titrations where we report the results in a more relevant way for the comparison with computational methods than has previously been done.
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