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10.1080/08927022.2015.1121541 http://scihub22266oqcxt.onion/10.1080/08927022.2015.1121541 C4955644!4955644!27453631     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Mol+Simul 2016 ; 42 (13): 1046-55 Nephropedia Template TP {{tp|p=27453631|t=2016. Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review |pdf=|usr=}}{{27453631}} gab.com Text Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review JO: Mol Simul http://www.kidney.de/pget.php?&tw=1&pmid=27453631 #FOAvip Free energy calculations are central to understanding the structure, dynamics and function of biomolecules. Yet insufficient sampling of biomolecular configurations is often regarded as one of the main sources of error. Many enhanced sampling techniques have been developed to address this issue. Notably, enhanced sampling methods based on biasing collective variables (CVs), including the widely used umbrella sampling, adaptive biasing force and metadynamics, have been discussed in a recent excellent review (Abrams and Bussi, Entropy, 2014). Here, we aim to review enhanced sampling methods that do not require predefined system-dependent CVs for biomolecular simulations and as such do not suffer from the hidden energy barrier problem as encountered in the CV-biasing methods. These methods include, but are not limited to, replica exchange/parallel tempering, self-guided molecular/Langevin dynamics, essential energy space random walk and accelerated molecular dynamics. While it is overwhelming to describe all details of each method, we provide a summary of the methods along with the applications and offer our perspectives. We conclude with challenges and prospects of the unconstrained enhanced sampling methods for accurate biomolecular free energy calculations. Twit Text FOAVip Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review ????Mol Simul http://www.kidney.de/pget.php?&tw=1&pmid=27453631 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=27453631 #FOAvip English Wikipedia <ref>{{Cite pmid|27453631}}</ref> Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review #MMPMID27453631 Miao Y; McCammon JA Mol Simul 2016[]; 42 (13): 1046-55 PMID27453631show ga Free energy calculations are central to understanding the structure, dynamics and function of biomolecules. Yet insufficient sampling of biomolecular configurations is often regarded as one of the main sources of error. Many enhanced sampling techniques have been developed to address this issue. Notably, enhanced sampling methods based on biasing collective variables (CVs), including the widely used umbrella sampling, adaptive biasing force and metadynamics, have been discussed in a recent excellent review (Abrams and Bussi, Entropy, 2014). Here, we aim to review enhanced sampling methods that do not require predefined system-dependent CVs for biomolecular simulations and as such do not suffer from the hidden energy barrier problem as encountered in the CV-biasing methods. These methods include, but are not limited to, replica exchange/parallel tempering, self-guided molecular/Langevin dynamics, essential energy space random walk and accelerated molecular dynamics. While it is overwhelming to describe all details of each method, we provide a summary of the methods along with the applications and offer our perspectives. We conclude with challenges and prospects of the unconstrained enhanced sampling methods for accurate biomolecular free energy calculations. äUnconstrained Enhanced Sampling for Free Energy Calculations of Biomol(epmc).pdf DeepDyve Pubget Overpricing