The interaction cutoff contribution to the ruggedness of protein-proteinenergy landscape (the artificial ruggedness) is studied in terms of relativeenergy fluctuations for 1/r^n potentials based on a simplistic model of aprotein complex. Contradicting the principle of minimal frustration, theartificial ruggedness exists for short cutoffs and gradually disappears withthe cutoff increase. The critical values of the cutoff were calculated for eachof eleven popular power-type potentials with n=0-9, 12 and for two thresholdsof 5% and 10%. The artificial ruggedness decreases to tolerable thresholds forcutoffs longer than the critical ones. The results showed that for boththresholds the critical cutoff is a non-monotonic function of the potentialpower n. The functions reach the maximum at n=3-4 and then decrease with theincrease of the potential power. The difference between two cutoffs for 5% and10% artificial ruggedness becomes negligible for potentials decreasing fasterthan 1/r^12. The results suggest that cutoffs longer than critical ones can berecommended for protein-protein potentials.
展开▼
机译：基于简单的非蛋白复合物模型，针对1 / r ^ n电位的相对能量波动，研究了相互作用截止值对蛋白-蛋白质能量格局的坚固性（人工坚固性）的影响。与最小挫败感原理相反，人为的坚固性存在于短截止时间，并且随着截止值的增加而逐渐消失。分别针对n = 0-9、12的11种流行功率型电位以及5％和10％的两个阈值分别计算了临界值。人为的耐用性降低到可承受的临界阈值的时间比临界阈值更长。结果表明，对于两个阈值，临界截止值都是势能n的非单调函数。函数在n = 3-4时达到最大值，然后随着势能的增加而减小。对于5％和10％的人工粗糙度，两个截止之间的差异对于电势下降速度快于1 / r ^ 12而言可以忽略不计。结果表明，对于蛋白质-蛋白质潜力，建议使用比临界临界值更长的临界值。
展开▼
