贝克(1962-,DavidBaker)forcomputational proteindesign萨比斯(1976-,DemisHassabis)江珀(1985-,JohnJumper)for protein structure predictionChemists havelong dreamed of fullyunderstandingand masteringthechemical tools oflife-proteins.Thisdreamisnowwithinreach.DemisHassabis andJohnJumperhavesuccessfully utilised artificial intelligence to predict the structure of almost all knownproteins.DavidBakerhas learnedhowtomaster life'sbuildingblocks and create entirelynewproteins.Thepotentialoftheirdiscoveriesisenormous2024年Nobel化学奖名ProteinstructuresdeterminedusingAlphaFold2ProteinsdevelopedusingBaker'sprogramRosetta
贝克(1962-, David Baker) for computational protein design 萨比斯(1976-, Demis Hassabis) 江珀(1985-, John Jumper) for protein structure prediction Proteins developed using Baker’s program Rosetta Protein structures determined using AlphaFold2 Chemists have long dreamed of fully understanding and mastering the chemical tools of life – proteins. This dream is now within reach. Demis Hassabis and John Jumper have successfully utilised artificial intelligence to predict the structure of almost all known proteins. David Baker has learned how to master life’s building blocks and create entirely new proteins. The potential of their discoveries is enormous. 2024年Nobel化学奖
S5.1计算化学的一些基本概念5.1.1计算化学1.计算化学（computationalchemistry)Computational chemistry is a branch of chemistry that uses computer simulationto assist in solving chemical problems. It uses methods of theoretical chemistry,incorporated into efficient computer programs, to calculate the structures andproperties ofmolecules and solids.From http://en.wikipedia.orgQuantumMechanics量子力学分子力学MolecularMechanics计算化学Theoretical Chemistry理论化学ComputationalChemistry分子模拟计算机化学Molecular ModelingComputerChemistry
§5.1 计算化学的一些基本概念 5.1.1 计算化学 1. 计算化学(computational chemistry) Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. From http://en.wikipedia.org Quantum Mechanics 量子力学 Molecular Mechanics 分子力学 Theoretical Chemistry 理论化学 Computational Chemistry 计算化学 Computer Chemistry 计算机化学 Molecular Modeling 分子模拟
The term theoretical chemistry may be defined as a mathematical description of chemistry,whereas computational chemistry is usually used when a mathematical method issufficiently well developed that it can be automated for implementation on a computer.Intheoretical chemistry, chemists, physicists and mathematicians develop algorithms andcomputer programs to predict atomic and molecular properties and reaction paths forchemical reactions. Computational chemists, in contrast, may simply apply existingcomputerprograms and methodologiesto specificchemicalquestions.There are two differentaspectsto computationalchemistry:To find a starting point for a laboratory synthesis, or to assist in understandingexperimentaldata,suchasthepositionandsourceofspectroscopicpeaks.To predict the possibility of so far entirely unknown molecules or to explore reactionmechanismsthat arenotreadilystudied byexperimental means.Thus, computational chemistry can assist the experimental chemist or it can challenge theexperimentalchemisttofindentirelynewchemicalobjectsFromhttp:llen.wikipedia.org
The term theoretical chemistry may be defined as a mathematical description of chemistry, whereas computational chemistry is usually used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer. In theoretical chemistry, chemists, physicists and mathematicians develop algorithms and computer programs to predict atomic and molecular properties and reaction paths for chemical reactions. Computational chemists, in contrast, may simply apply existing computer programs and methodologiesto specific chemical questions. There are two different aspectsto computational chemistry: • To find a starting point for a laboratory synthesis, or to assist in understanding experimental data, such as the position and source of spectroscopic peaks. • To predict the possibility of so far entirely unknown molecules or to explore reaction mechanismsthat are not readily studied by experimental means. Thus, computational chemistry can assist the experimental chemist or it can challenge the experimental chemist to find entirely new chemical objects From http://en.wikipedia.org
计算化学研究领域：.The prediction of the molecular structure of molecules by the use of thesimulation of forces, or more accurate quantum chemical methods, to findstationary points on the energy surface as the position of the nucleiis varied.Storing and searching for data on chemical entities (see chemical databases).Identifying correlations between chemical structures and properties (seeQSPRandQSAR).Computational approaches to help in the efficient synthesis of compounds..Computational approaches to design molecules that interact in specific wayswith other molecules (e.g. drug design and catalysis)
计算化学研究领域： • The prediction of the molecular structure of molecules by the use of the simulation of forces, or more accurate quantum chemical methods, to find stationary points on the energy surface as the position of the nuclei is varied. • Storing and searching for data on chemical entities (see chemical databases). • Identifying correlations between chemical structures and properties (see QSPR and QSAR). • Computational approaches to help in the efficientsynthesis of compounds. • Computational approaches to design molecules that interact in specific ways with other molecules (e.g. drug design and catalysis)
2.计算化学一般通过计算解决以下问题：口分子的几何构型，包括键长、键角和二面角口分子的能量和过渡态，分子的化学反应性能口计算分子的红外、拉曼、紫外和核磁谱的性质口底物与酶的相互作用以及材料的物理性质等等3.计算化学研究一般包括以下三个过程：口选择方法一选择描述体系中分子内和分子间相互作用的模型（QM/MM)口计算过程一如结构优化，MD、MC模拟，构象搜索等口结果分析一对计算结果的分析，不仅要分析计算所得到的性质，而且要判断计算结果的合理性
3. 计算化学研究一般包括以下三个过程： ❑ 选择方法—选择描述体系中分子内和分子间相互作用的模型(QM/MM) ❑ 计算过程—如结构优化，MD、MC模拟，构象搜索等 ❑ 结果分析—对计算结果的分析，不仅要分析计算所得到的性质，而且要判断 计算结果的合理性 2. 计算化学一般通过计算解决以下问题： ❑ 分子的几何构型，包括键长、键角和二面角 ❑ 分子的能量和过渡态，分子的化学反应性能 ❑ 计算分子的红外、拉曼、紫外和核磁谱的性质 ❑ 底物与酶的相互作用以及材料的物理性质等等