@wojciechkopec3 @ProfSyK Maybe the functional forms didn't change, but lots of possibilities for improvement without changing them https://t.co/c3kQ89J6AK. And lots more has happened since the plot below ca the same basic form. Obviously the form and param
@DeplazesEvelyne @FrankNoeBerlin @jchodera If you want such data on proteins these papers contain quite a bit (although unfortunately not all organised very well): https://t.co/zFdwdcPuku https://t.co/c3kQ89J6AK https://t.co/eGRNHeHDMj
@SSadnro @synapticarbors @BiophysicalSoc More simulated tempering: https://t.co/sh4d3nrLPT
@PeONor Flipping the question: Are there any protein FFs that don't use 12-6 that are as accurate as the best 12-6 based potentials, e.g. using these tests https://t.co/sh4d3nrLPT Not saying that there couldn't be, but the reason we use 12-6 is that the be
@Piwdb My own rule of thumb is that new force fields are generally better than older ones. Not always true but there is some evidence. https://t.co/lQoGi44e8v https://t.co/sh4d3nrLPT
@yamabuki_fish こーいう質問にはさっと答えられないといけないんだけど、勉強不足で、、、申し訳ない。D.E.Shaw らは CHARMM22* がいいといってるけど(たとえば、http://t.co/3FvwvtIPWe)、確かめるのは容易じゃないよね。
http://t.co/H35CUdO2 これか。 ……って、なんでOPLS-AAをTIP3Pと一緒につかってんのコレ??
http://t.co/rEDVI021 Systematic Validation of Protein Force Fields against Experimental Data 自分も力場モデルいろいろあるけどどれがいい?って聞かれると正直良くわからない。
http://t.co/utfO9hAI MM Force field bound to fail @ higher temp. Time for another patchwork??
RT @BernScience: Protein folding (simulations) in @PLoSONE! Force field comparison/validation by DE Shaw Research http://t.co/rbK6YkqG
Protein folding (simulations) in @PLoSONE! Force field comparison/validation by DE Shaw Research http://t.co/rbK6YkqG