Nuclear quantum effects play a {crucial|essential|vital|critical|important} {role|function|part} in {many|numerous|several|a lot of|quite a few|lots of} chemical and biological systems involving hydrogen atoms {yet|however|but} are {difficult|tough|challenging|hard|tricky|complicated} to {include|consist of|contain|incorporate|include things like|involve} in {practical|sensible} molecular simulations. {In this|Within this} Letter, we combine our {recently|lately|not too long ago} {developed|created} {methods|techniques|strategies|approaches|procedures|solutions} of constrained nuclear-electronic orbital density functional theory (cNEO-DFT) and constrained minimized {energy|power} surface molecular dynamics (CMES-MD) {to create|to make} {a new|a brand new} {method|technique|approach|strategy|system|process} for accurately and {efficiently|effectively} describing nuclear quantum effects in molecular simulations. {Using|Utilizing|Making use of|Employing|Working with|Applying} this new {method|technique|approach|strategy|system|process}, dubbed cNEO-MD, the vibrational spectra of a set of {small|little|tiny|modest|smaller|compact} molecules are calculated and compared with {those|these} from {conventional|standard|traditional} ab initio molecular dynamics (AIMD) {as well|also|too|at the same time} as from experiments. {With the|Using the|With all the|Together with the} {same|exact same|identical|very same|similar} formal scaling, cNEO-MD {greatly|significantly|tremendously|drastically|considerably} outperforms AIMD in describing the vibrational modes with {significant|substantial|considerable|important} hydrogen motion characters, demonstrating the {promise|guarantee} of cNEO-MD for simulating chemical and biological systems with {significant|substantial|considerable|important} nuclear quantum effects. Fmoc-O-Methyl-L-Homoseri custom synthesis 921619-89-8 Chemical name PMID:24487575
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