Since the formulation of the so-called high temperature series expansion (HTSE) by
Zwanzig, 1 thermodynamic perturbation theories developed along this line have been one of …

A method is proposed to combine the local elevation (LE) conformational searching and the
umbrella sampling (US) conformational sampling approaches into a single local elevation …

A recently proposed method to obtain free energy differences for multiple end states from a
single simulation of a reference state which was called enveloping distribution sampling …

We study the conformational transitions of proteins by using the hydrophobic-polar (HP)
model on a square lattice. In contrast with previous studies that relied on sampling …

Conformations of the designed peptide Betanova in 42% trifluoroethanol/water (v/v) were
explored. Circular dichroism (CD) observations provided no evidence for the presence of …

We perform simulations of the N-terminal 34-residue protein fragment PTH (1-34), consisting
of 581 atoms, of the 84-residue human parathyroid hormone by using the all-atom ECEPP/3 …

단백질은 생물제의 구성 재료일 뿐만 아니라 생명 활동을 제어하기 때문에 단백질은 생명
현상의 근원이 되는 물질이다. 단백질은 많은 아미노산으로 구성되어 있기 때문에 수많은 …

컴퓨터 시뮬레이션의 효율적인 한 방법을 재조명하였다. 이 방법을 이용하면, 여러 열역학적
상태들을 단 한 번의 시뮬레이션으로 조사할 수 있다. 그렇게 할 수 있는 것은, 조사하고자 하는 …

The accurate prediction of polymer properties from the chemical structure of their monomeric
repeat units is a challenging problem in polymer science and technology, where small …