Download Computational Modeling of Membrane Bilayers by Scott E. Feller (Eds.) PDF

By Scott E. Feller (Eds.)

Present themes in Membranes presents a scientific, accomplished, and rigorous method of particular subject matters proper to the research of mobile membranes. every one quantity is a visitor edited compendium of membrane biology. Articles lined within the quantity comprise *Discusses present kingdom of electrostatics in biomolecular simulations and destiny directions*Includes info on time and size scales in lipid bilayer simulations*Covers the character of lipid rafts

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3 (middle and bottom), contains a trans-to-gauche barrier that is approximately 2 kcal/mol too high for C27r. It is reasonable to anticipate that these changes will yield lead to faster dynamics and thereby better agreement with experimental T1 s at C3. , 1983) was obtained at a very wide range of frequencies. While its interpretation has been somewhat controversial, it has proven very valuable to the development of the field. As shown Fig. 11, the data for the average of carbons 4-13 (taken from 15 to 125 MHz) are remarkably linear 28 Klauda et al.

The errors in surface tension of hexadecane/water are −10% for TIP3P and +8% for TIP4P-Ew. Hence, interactions of water and alkane that take place on the boundary of the acyl chains of the bilayer and waters solvating the head groups are reasonably, but not quantitatively, described, in the CHARMM lipid FF. III. MEMBRANE TARGETS AND RELATED ISSUES Most of the results described in this section are for DPPC at 50 ◦ C. While unsaturated lipids are more common in biological membranes and are available in CHARMM, the wealth of experimental data available for DPPC make it a prime target for parameter testing and development.

Only at β4 = 120◦ are the MP2/cc-pVTZ//MP2/cc-pVTZ energies slightly lower than MP2/cc-pVDZ//MP2/cc-pVTZ. The preceding results imply that MP2/cc-pVDZ optimizations are accurate for short alkanes and the two esters. However, this 1. Considerations for Lipid Force Field Development 11 FIGURE 2 The CH3 –CH2 –CH2 –C=O (β4 in Fig. 1) surface of isopropyl butyrate from three methods: DZ = MP2/cc-pVDZ, TZ = MP2/cc-pVTZ, DZ-PCM = MP2/cc-pVDZ with solvent correction. The notation used is as follows: (optimized level)//(single point energy).

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