Computer simulation of proteins in aqueous solution at the atomic level of resolution is still limited in time span and system size due to limited computing power available and thus employs a variety of time-saving techniques that trade some accuracy against computational effort. Examples of such time-saving techniques are the application of constraints to particular degrees of freedom or the use of a multiple-time-step (MTS) algorithm distinguishing between particular forces when integrating Newton's equations of motion. The application of two types of MTS algorithms to bond-stretching forces versus the remaining forces in molecular dynamics (MD) simulations of a protein in aqueous solution or of liquid water is investigated and the result...
Proteins are the media through which genetic information is expressed. They are involved in most if ...
Proteins in solution fold in time scales ranging from microseconds to seconds. A computational appro...
Molecular dynamics (MD) solves a system of ordinary differential equations governing the mo-tion of ...
Computer simulation of proteins in aqueous solution at the atomic level of resolution is still limit...
.ABSTRACT: We evaluate several multiple time step MTS molecular .dynamics MD methods with respect to...
Molecular dynamics (MD) is an appropriate method for investigation of biomolecular systems and helps...
In this dissertation, we develop a method for molecular simulation based on principal component anal...
In molecular dynamics simulations we can often increase the time step by imposing constraints on bon...
This work was also published as a Rice University thesis/dissertation: http://hdl.handle.net/1911/1...
Molecular dynamics (MD) is an appropriate method for investigation of peptide-membrane systems and h...
. Molecular dynamics (MD) simulations of proteins provide descriptions of atomic motions, which allo...
Molecular dynamics (MD) is an appropriate method for investigation of biomolecular systems and helps...
ABSTRACT: Within molecular dynamics simulations of protein]solvent systems the exact evaluation of l...
In protein simulation or structure refinement based on values of observable quantities measured in (...
Until the 1970s, chemical systems and phenomena were studied using two basic approaches, wet laborat...
Proteins are the media through which genetic information is expressed. They are involved in most if ...
Proteins in solution fold in time scales ranging from microseconds to seconds. A computational appro...
Molecular dynamics (MD) solves a system of ordinary differential equations governing the mo-tion of ...
Computer simulation of proteins in aqueous solution at the atomic level of resolution is still limit...
.ABSTRACT: We evaluate several multiple time step MTS molecular .dynamics MD methods with respect to...
Molecular dynamics (MD) is an appropriate method for investigation of biomolecular systems and helps...
In this dissertation, we develop a method for molecular simulation based on principal component anal...
In molecular dynamics simulations we can often increase the time step by imposing constraints on bon...
This work was also published as a Rice University thesis/dissertation: http://hdl.handle.net/1911/1...
Molecular dynamics (MD) is an appropriate method for investigation of peptide-membrane systems and h...
. Molecular dynamics (MD) simulations of proteins provide descriptions of atomic motions, which allo...
Molecular dynamics (MD) is an appropriate method for investigation of biomolecular systems and helps...
ABSTRACT: Within molecular dynamics simulations of protein]solvent systems the exact evaluation of l...
In protein simulation or structure refinement based on values of observable quantities measured in (...
Until the 1970s, chemical systems and phenomena were studied using two basic approaches, wet laborat...
Proteins are the media through which genetic information is expressed. They are involved in most if ...
Proteins in solution fold in time scales ranging from microseconds to seconds. A computational appro...
Molecular dynamics (MD) solves a system of ordinary differential equations governing the mo-tion of ...